benzyl (1S,2S,4R)-4-ethyl-2-methylcyclohexane-1-carboxylate

C17H24O2 — CID 58431277

IUPACbenzyl (1S,2S,4R)-4-ethyl-2-methylcyclohexane-1-carboxylate
SMILESCC[C@@H]1CC[C@H](C(=O)OCc2ccccc2)[C@@H](C)C1
InChIInChI=1S/C17H24O2/c1-3-14-9-10-16(13(2)11-14)17(18)19-12-15-7-5-4-6-8-15/h4-8,13-14,16H,3,9-12H2,1-2H3/t13-,14+,16-/m0/s1
InChIKeyVTBMABMKUJNUID-LZWOXQAQSA-N
MW260.38 g/mol
LogP4.19
Rot. Bonds4

About benzyl (1S,2S,4R)-4-ethyl-2-methylcyclohexane-1-carboxylate

benzyl (1S,2S,4R)-4-ethyl-2-methylcyclohexane-1-carboxylate (PubChem CID 58431277) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is benzyl (1S,2S,4R)-4-ethyl-2-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,2S,4R)-4-ethyl-2-methylcyclohexane-1-carboxylate
PubChem CID58431277
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Namebenzyl (1S,2S,4R)-4-ethyl-2-methylcyclohexane-1-carboxylate
SMILESCC[C@@H]1CC[C@H](C(=O)OCc2ccccc2)[C@@H](C)C1
InChIInChI=1S/C17H24O2/c1-3-14-9-10-16(13(2)11-14)17(18)19-12-15-7-5-4-6-8-15/h4-8,13-14,16H,3,9-12H2,1-2H3/t13-,14+,16-/m0/s1
InChIKeyVTBMABMKUJNUID-LZWOXQAQSA-N
XLogP4.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

cis-(1R,2S)-2-phenylmethoxycarbonylcyclopropane-1-carboxylic acid
CID 70818190
benzyl 2-hydroxycyclobutane-1-carboxylate
CID 174627275
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000
cis-(1R,2S)-2-phenylmethoxycarbonylcyclobutane-1-carboxylate
CID 71378393
cis-(1R,2S)-2-phenylmethoxycarbonylcyclopropane-1-carboxylate
CID 154728884
2-O-benzyl 1-O-methyl (1R,2R,4R)-4-methoxycyclopentane-1,2-dicarboxylate
CID 153256212
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
benzyl 2-(1,1-difluoroethyl)cyclopropane-1-carboxylate
CID 175348269
dibenzyl bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 141428986
benzyl 1-benzyl-4-methylpyrrolidine-3-carboxylate
CID 86678243
dibenzyl (2S,3R)-5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 59449188
dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,2S,4R)-4-ethyl-2-methylcyclohexane-1-carboxylate?
The IUPAC name of benzyl (1S,2S,4R)-4-ethyl-2-methylcyclohexane-1-carboxylate (CID 58431277) is benzyl (1S,2S,4R)-4-ethyl-2-methylcyclohexane-1-carboxylate.
What is the SMILES notation for benzyl (1S,2S,4R)-4-ethyl-2-methylcyclohexane-1-carboxylate?
The canonical SMILES for benzyl (1S,2S,4R)-4-ethyl-2-methylcyclohexane-1-carboxylate is CC[C@@H]1CC[C@H](C(=O)OCc2ccccc2)[C@@H](C)C1.
What is the InChIKey of benzyl (1S,2S,4R)-4-ethyl-2-methylcyclohexane-1-carboxylate?
The InChIKey is VTBMABMKUJNUID-LZWOXQAQSA-N. The full InChI is InChI=1S/C17H24O2/c1-3-14-9-10-16(13(2)11-14)17(18)19-12-15-7-5-4-6-8-15/h4-8,13-14,16H,3,9-12H2,1-2H3/t13-,14+,16-/m0/s1.
What are the key properties of benzyl (1S,2S,4R)-4-ethyl-2-methylcyclohexane-1-carboxylate?
benzyl (1S,2S,4R)-4-ethyl-2-methylcyclohexane-1-carboxylate has a molecular weight of 260.38 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,2S,4R)-4-ethyl-2-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 58431277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).