benzyl 2-[(1S,3R)-3-methylcyclohexyl]acetate

C16H22O2 — CID 135265580

IUPACbenzyl 2-[(1S,3R)-3-methylcyclohexyl]acetate
SMILESC[C@@H]1CCC[C@H](CC(=O)OCc2ccccc2)C1
InChIInChI=1S/C16H22O2/c1-13-6-5-9-15(10-13)11-16(17)18-12-14-7-3-2-4-8-14/h2-4,7-8,13,15H,5-6,9-12H2,1H3/t13-,15+/m1/s1
InChIKeyQQBXTUGYKOXKSA-HIFRSBDPSA-N
MW246.35 g/mol
LogP3.95
Rot. Bonds4

About benzyl 2-[(1S,3R)-3-methylcyclohexyl]acetate

benzyl 2-[(1S,3R)-3-methylcyclohexyl]acetate (PubChem CID 135265580) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is benzyl 2-[(1S,3R)-3-methylcyclohexyl]acetate.

Molecular Properties

Compound Namebenzyl 2-[(1S,3R)-3-methylcyclohexyl]acetate
PubChem CID135265580
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Namebenzyl 2-[(1S,3R)-3-methylcyclohexyl]acetate
SMILESC[C@@H]1CCC[C@H](CC(=O)OCc2ccccc2)C1
InChIInChI=1S/C16H22O2/c1-13-6-5-9-15(10-13)11-16(17)18-12-14-7-3-2-4-8-14/h2-4,7-8,13,15H,5-6,9-12H2,1H3/t13-,15+/m1/s1
InChIKeyQQBXTUGYKOXKSA-HIFRSBDPSA-N
XLogP3.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

cis-(1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexane-1-carboxylic acid
CID 158241245
benzyl 2-[(1S,3R)-3-acetylcyclohexyl]acetate
CID 158241246
benzyl 2-(4-methylcyclohexyl)acetate
CID 147419326
benzyl N-[(3-methylcyclohexyl)methyl]carbamate
CID 130157820
benzyl 4-[[(1S,3R)-3-methylcyclohexyl]methyl]piperazine-1-carboxylate
CID 129292915
benzyl 2-cyclohexylacetate;2-methylbenzene-1,3-dicarboxylic acid
CID 174482576
benzyl 2-[(1S,3R)-3-(2-oxopyrrolidin-1-yl)cyclohexyl]acetate
CID 158443527
benzyl N-(3-methylcyclohexyl)carbamate
CID 67989254
benzyl 2-(4-oxocyclohexyl)acetate
CID 58069819
(3-fluorophenyl)methyl 2-cyclopentylacetate
CID 78760193
benzyl 2,4-dimethylazepane-1-carboxylate
CID 118248110
benzyl N-[(3S)-5-methyl-1-(3-methylcyclopentyl)-2-oxohexan-3-yl]carbamate
CID 158818814

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(1S,3R)-3-methylcyclohexyl]acetate?
The IUPAC name of benzyl 2-[(1S,3R)-3-methylcyclohexyl]acetate (CID 135265580) is benzyl 2-[(1S,3R)-3-methylcyclohexyl]acetate.
What is the SMILES notation for benzyl 2-[(1S,3R)-3-methylcyclohexyl]acetate?
The canonical SMILES for benzyl 2-[(1S,3R)-3-methylcyclohexyl]acetate is C[C@@H]1CCC[C@H](CC(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 2-[(1S,3R)-3-methylcyclohexyl]acetate?
The InChIKey is QQBXTUGYKOXKSA-HIFRSBDPSA-N. The full InChI is InChI=1S/C16H22O2/c1-13-6-5-9-15(10-13)11-16(17)18-12-14-7-3-2-4-8-14/h2-4,7-8,13,15H,5-6,9-12H2,1H3/t13-,15+/m1/s1.
What are the key properties of benzyl 2-[(1S,3R)-3-methylcyclohexyl]acetate?
benzyl 2-[(1S,3R)-3-methylcyclohexyl]acetate has a molecular weight of 246.35 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(1S,3R)-3-methylcyclohexyl]acetate is sourced from PubChem (CID 135265580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).