benzyl 2-(2-hydroxy-1-methyl-6-oxocyclohexyl)acetate

C16H20O4 — CID 101009907

IUPACbenzyl 2-(2-hydroxy-1-methyl-6-oxocyclohexyl)acetate
SMILESCC1(CC(=O)OCc2ccccc2)C(=O)CCCC1O
InChIInChI=1S/C16H20O4/c1-16(13(17)8-5-9-14(16)18)10-15(19)20-11-12-6-3-2-4-7-12/h2-4,6-7,13,17H,5,8-11H2,1H3
InChIKeyNJCFHDPXBSRVPV-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.24
Rot. Bonds4

About benzyl 2-(2-hydroxy-1-methyl-6-oxocyclohexyl)acetate

benzyl 2-(2-hydroxy-1-methyl-6-oxocyclohexyl)acetate (PubChem CID 101009907) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is benzyl 2-(2-hydroxy-1-methyl-6-oxocyclohexyl)acetate.

Molecular Properties

Compound Namebenzyl 2-(2-hydroxy-1-methyl-6-oxocyclohexyl)acetate
PubChem CID101009907
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Namebenzyl 2-(2-hydroxy-1-methyl-6-oxocyclohexyl)acetate
SMILESCC1(CC(=O)OCc2ccccc2)C(=O)CCCC1O
InChIInChI=1S/C16H20O4/c1-16(13(17)8-5-9-14(16)18)10-15(19)20-11-12-6-3-2-4-7-12/h2-4,6-7,13,17H,5,8-11H2,1H3
InChIKeyNJCFHDPXBSRVPV-UHFFFAOYSA-N
XLogP2.24
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(2S,3S)-3-hydroxy-2-methyl-2-(phenylmethoxymethyl)cyclopentan-1-one
CID 11230049
benzyl 2-hydroxy-1-methylcyclohexane-1-carboxylate
CID 131741828
benzyl 2-[1-(methylamino)cyclohexyl]acetate
CID 65240649
benzyl 2-(2-oxocyclobutyl)acetate
CID 58062904
benzyl 1-methyl-2-oxocyclohexane-1-carboxylate
CID 67285279
benzyl N-[(1S)-2-hydroxy-1-methylcyclopentyl]carbamate
CID 57287930
benzyl 2-(2,3,3-trimethyloxiran-2-yl)acetate
CID 170244870
benzyl 2-[(1R,3S)-3-hydroxy-2,2-dimethylcyclopropyl]acetate
CID 11172363
benzyl 2,5-dioxocyclopentane-1-carboxylate
CID 59459130
benzyl 2-(4-oxocyclohexyl)acetate
CID 58069819
benzyl (1S)-2-oxocyclohexane-1-carboxylate
CID 69403132
benzyl 2-[(1S,2S)-2-acetyloxy-1-hydroxycyclohexyl]acetate
CID 24879603

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(2-hydroxy-1-methyl-6-oxocyclohexyl)acetate?
The IUPAC name of benzyl 2-(2-hydroxy-1-methyl-6-oxocyclohexyl)acetate (CID 101009907) is benzyl 2-(2-hydroxy-1-methyl-6-oxocyclohexyl)acetate.
What is the SMILES notation for benzyl 2-(2-hydroxy-1-methyl-6-oxocyclohexyl)acetate?
The canonical SMILES for benzyl 2-(2-hydroxy-1-methyl-6-oxocyclohexyl)acetate is CC1(CC(=O)OCc2ccccc2)C(=O)CCCC1O.
What is the InChIKey of benzyl 2-(2-hydroxy-1-methyl-6-oxocyclohexyl)acetate?
The InChIKey is NJCFHDPXBSRVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-16(13(17)8-5-9-14(16)18)10-15(19)20-11-12-6-3-2-4-7-12/h2-4,6-7,13,17H,5,8-11H2,1H3.
What are the key properties of benzyl 2-(2-hydroxy-1-methyl-6-oxocyclohexyl)acetate?
benzyl 2-(2-hydroxy-1-methyl-6-oxocyclohexyl)acetate has a molecular weight of 276.33 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(2-hydroxy-1-methyl-6-oxocyclohexyl)acetate is sourced from PubChem (CID 101009907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).