[4-(3-methyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulen-7-yl)cyclohexyl]methanol

C19H34O — CID 134271074

IUPAC[4-(3-methyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulen-7-yl)cyclohexyl]methanol
SMILESCC1CCC2CCC(C3CCC(CO)CC3)CCC2C1
InChIInChI=1S/C19H34O/c1-14-2-5-18-9-8-17(10-11-19(18)12-14)16-6-3-15(13-20)4-7-16/h14-20H,2-13H2,1H3
InChIKeyXTBLXJPFQSNBIL-UHFFFAOYSA-N
MW278.48 g/mol
LogP5.03
Rot. Bonds2

About [4-(3-methyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulen-7-yl)cyclohexyl]methanol

[4-(3-methyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulen-7-yl)cyclohexyl]methanol (PubChem CID 134271074) has the molecular formula C19H34O and a molecular weight of 278.48 g/mol. Its IUPAC name is [4-(3-methyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulen-7-yl)cyclohexyl]methanol.

Molecular Properties

Compound Name[4-(3-methyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulen-7-yl)cyclohexyl]methanol
PubChem CID134271074
Molecular FormulaC19H34O
Molecular Weight278.48 g/mol
Exact Mass278.26
IUPAC Name[4-(3-methyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulen-7-yl)cyclohexyl]methanol
SMILESCC1CCC2CCC(C3CCC(CO)CC3)CCC2C1
InChIInChI=1S/C19H34O/c1-14-2-5-18-9-8-17(10-11-19(18)12-14)16-6-3-15(13-20)4-7-16/h14-20H,2-13H2,1H3
InChIKeyXTBLXJPFQSNBIL-UHFFFAOYSA-N
XLogP5.03
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.48
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

[(1S,7R)-4-bicyclo[5.1.0]octanyl]methanol
CID 130624155
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CID 91329388
(3S)-3-methyl-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene
CID 163642160
[2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]methanol
CID 89195947
2-[4-(4-methylcyclohexyl)cyclohexyl]ethanol
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[4-(4-iodocyclohexyl)cyclohexyl]methanol
CID 126583903
1-cycloheptyl-3,6-dimethylcyclooctane;methylcyclopropane
CID 158856738
(4-methylcyclohexyl)methanol;pyrazine
CID 143594726

Frequently Asked Questions

What is the IUPAC name of [4-(3-methyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulen-7-yl)cyclohexyl]methanol?
The IUPAC name of [4-(3-methyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulen-7-yl)cyclohexyl]methanol (CID 134271074) is [4-(3-methyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulen-7-yl)cyclohexyl]methanol.
What is the SMILES notation for [4-(3-methyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulen-7-yl)cyclohexyl]methanol?
The canonical SMILES for [4-(3-methyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulen-7-yl)cyclohexyl]methanol is CC1CCC2CCC(C3CCC(CO)CC3)CCC2C1.
What is the InChIKey of [4-(3-methyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulen-7-yl)cyclohexyl]methanol?
The InChIKey is XTBLXJPFQSNBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O/c1-14-2-5-18-9-8-17(10-11-19(18)12-14)16-6-3-15(13-20)4-7-16/h14-20H,2-13H2,1H3.
What are the key properties of [4-(3-methyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulen-7-yl)cyclohexyl]methanol?
[4-(3-methyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulen-7-yl)cyclohexyl]methanol has a molecular weight of 278.48 g/mol, XLogP of 5.03, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulen-7-yl)cyclohexyl]methanol is sourced from PubChem (CID 134271074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).