benzyl 2-hydroxy-1-methylcyclohexane-1-carboxylate

C15H20O3 — CID 131741828

IUPACbenzyl 2-hydroxy-1-methylcyclohexane-1-carboxylate
SMILESCC1(C(=O)OCc2ccccc2)CCCCC1O
InChIInChI=1S/C15H20O3/c1-15(10-6-5-9-13(15)16)14(17)18-11-12-7-3-2-4-8-12/h2-4,7-8,13,16H,5-6,9-11H2,1H3
InChIKeyLKENDSWGKBJXPA-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.67
Rot. Bonds3

About benzyl 2-hydroxy-1-methylcyclohexane-1-carboxylate

benzyl 2-hydroxy-1-methylcyclohexane-1-carboxylate (PubChem CID 131741828) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is benzyl 2-hydroxy-1-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-hydroxy-1-methylcyclohexane-1-carboxylate
PubChem CID131741828
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Namebenzyl 2-hydroxy-1-methylcyclohexane-1-carboxylate
SMILESCC1(C(=O)OCc2ccccc2)CCCCC1O
InChIInChI=1S/C15H20O3/c1-15(10-6-5-9-13(15)16)14(17)18-11-12-7-3-2-4-8-12/h2-4,7-8,13,16H,5-6,9-11H2,1H3
InChIKeyLKENDSWGKBJXPA-UHFFFAOYSA-N
XLogP2.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 2-ethoxy-1,3,3-trimethylcyclohexane-1-carboxylate
CID 146647630
benzyl N-[(1S)-2-hydroxy-1-methylcyclopentyl]carbamate
CID 57287930
benzyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 139967702
benzyl 1-methyl-2-oxocyclohexane-1-carboxylate
CID 67285279
1-phenylmethoxycarbonylcyclohexane-1-carboxylic acid
CID 69040282
benzyl 1-hydroxy-4-methylcyclohexane-1-carboxylate
CID 175022873
(3-methoxyphenyl)methyl 2-amino-1-methylcyclohexane-1-carboxylate
CID 83216143
benzyl 1-[(1S)-1-hydroxyethyl]cyclopropane-1-carboxylate
CID 171991539
(2R)-2-methyl-2-(3-phenylmethoxypropyl)cyclohexan-1-ol
CID 131850860
(4-bromophenyl)methyl 2-amino-1-methylcyclopentane-1-carboxylate
CID 82824967
benzyl 2-(2-hydroxy-1-methyl-6-oxocyclohexyl)acetate
CID 101009907
benzyl 1-formylcyclohexane-1-carboxylate
CID 18623884

Frequently Asked Questions

What is the IUPAC name of benzyl 2-hydroxy-1-methylcyclohexane-1-carboxylate?
The IUPAC name of benzyl 2-hydroxy-1-methylcyclohexane-1-carboxylate (CID 131741828) is benzyl 2-hydroxy-1-methylcyclohexane-1-carboxylate.
What is the SMILES notation for benzyl 2-hydroxy-1-methylcyclohexane-1-carboxylate?
The canonical SMILES for benzyl 2-hydroxy-1-methylcyclohexane-1-carboxylate is CC1(C(=O)OCc2ccccc2)CCCCC1O.
What is the InChIKey of benzyl 2-hydroxy-1-methylcyclohexane-1-carboxylate?
The InChIKey is LKENDSWGKBJXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-15(10-6-5-9-13(15)16)14(17)18-11-12-7-3-2-4-8-12/h2-4,7-8,13,16H,5-6,9-11H2,1H3.
What are the key properties of benzyl 2-hydroxy-1-methylcyclohexane-1-carboxylate?
benzyl 2-hydroxy-1-methylcyclohexane-1-carboxylate has a molecular weight of 248.32 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-hydroxy-1-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 131741828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).