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Showing structure for FDB014925 ((S)-p-Mentha-1,8-dien-7-ol)
Mrv0541 02241216572D 11 11 0 0 0 0 999 V2000 -0.0004 -1.2025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7214 -0.8016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7214 -0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0004 0.4006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7214 -0.0004 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7214 -0.8016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3629 -1.2025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0847 -0.8016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3629 1.2025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3629 0.4006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0847 -0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 1 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 M END > <DATABASE_ID> FDB014925 > <DATABASE_NAME> foodb > <SMILES> CC(=C)[C@@H]1CCC(CO)=CC1 > <INCHI_IDENTIFIER> InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3/t10-/m0/s1 > <INCHI_KEY> NDTYTMIUWGWIMO-JTQLQIEISA-N > <FORMULA> C10H16O > <MOLECULAR_WEIGHT> 152.2334 > <EXACT_MASS> 152.120115134 > <JCHEM_ACCEPTOR_COUNT> 1 > <JCHEM_AVERAGE_POLARIZABILITY> 18.18009475006506 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> [(4R)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methanol > <ALOGPS_LOGP> 2.50 > <JCHEM_LOGP> 1.9390414949999997 > <ALOGPS_LOGS> -1.90 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 16.85657008950134 > <JCHEM_PKA_STRONGEST_BASIC> -1.986736242852114 > <JCHEM_POLAR_SURFACE_AREA> 20.23 > <JCHEM_REFRACTIVITY> 48.254999999999995 > <JCHEM_ROTATABLE_BOND_COUNT> 2 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.90e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> [(4R)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methanol > <JCHEM_VEBER_RULE> 1 $$$$
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Structure for FDB014925 ((S)-p-Mentha-1,8-dien-7-ol)