benzyl 1-hydroxy-4-methylcyclohexane-1-carboxylate

C15H20O3 — CID 175022873

IUPACbenzyl 1-hydroxy-4-methylcyclohexane-1-carboxylate
SMILESCC1CCC(O)(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C15H20O3/c1-12-7-9-15(17,10-8-12)14(16)18-11-13-5-3-2-4-6-13/h2-6,12,17H,7-11H2,1H3
InChIKeyMMAOUXWFORIUFR-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.67
Rot. Bonds3

About benzyl 1-hydroxy-4-methylcyclohexane-1-carboxylate

benzyl 1-hydroxy-4-methylcyclohexane-1-carboxylate (PubChem CID 175022873) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is benzyl 1-hydroxy-4-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 1-hydroxy-4-methylcyclohexane-1-carboxylate
PubChem CID175022873
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Namebenzyl 1-hydroxy-4-methylcyclohexane-1-carboxylate
SMILESCC1CCC(O)(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C15H20O3/c1-12-7-9-15(17,10-8-12)14(16)18-11-13-5-3-2-4-6-13/h2-6,12,17H,7-11H2,1H3
InChIKeyMMAOUXWFORIUFR-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

[4-[(1-hydroxycyclohexanecarbonyl)oxymethyl]phenyl]methyl 1-hydroxycyclohexane-1-carboxylate
CID 46574800
benzyl 2-(4-methylcyclohexyl)acetate
CID 147419326
benzyl 2-hydroxy-1-methylcyclohexane-1-carboxylate
CID 131741828
benzyl (1R)-1-hydroxy-3-oxocyclohexane-1-carboxylate
CID 10824432
trans-benzyl (1S,3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 15431586
4-methyl-N-phenylmethoxycyclohexane-1-carboxamide
CID 79005762
(3-bromophenyl)methyl 1-amino-4-methylcyclohexane-1-carboxylate
CID 82824551
(4-chlorophenyl)methyl 1-(aminomethyl)-4-methylcyclohexane-1-carboxylate
CID 115442908
benzyl N-(4-methylcyclohexyl)-N-phenylcarbamate
CID 71093991
benzyl 1,4-dihydroxycyclohex-2-ene-1-carboxylate
CID 70443530
benzyl N-[(1R,2R,5R)-2-[(chloroamino)methyl]-2-hydroxy-5-methylcyclohexyl]carbamate
CID 153296021
benzyl 1-[(1S)-1-hydroxyethyl]cyclopropane-1-carboxylate
CID 171991539

Frequently Asked Questions

What is the IUPAC name of benzyl 1-hydroxy-4-methylcyclohexane-1-carboxylate?
The IUPAC name of benzyl 1-hydroxy-4-methylcyclohexane-1-carboxylate (CID 175022873) is benzyl 1-hydroxy-4-methylcyclohexane-1-carboxylate.
What is the SMILES notation for benzyl 1-hydroxy-4-methylcyclohexane-1-carboxylate?
The canonical SMILES for benzyl 1-hydroxy-4-methylcyclohexane-1-carboxylate is CC1CCC(O)(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 1-hydroxy-4-methylcyclohexane-1-carboxylate?
The InChIKey is MMAOUXWFORIUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-12-7-9-15(17,10-8-12)14(16)18-11-13-5-3-2-4-6-13/h2-6,12,17H,7-11H2,1H3.
What are the key properties of benzyl 1-hydroxy-4-methylcyclohexane-1-carboxylate?
benzyl 1-hydroxy-4-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 1-hydroxy-4-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 175022873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).