ethyl 3-[(1R,2S)-2-methylcyclohexyl]benzoate

C16H22O2 — CID 58617185

IUPACethyl 3-[(1R,2S)-2-methylcyclohexyl]benzoate
SMILESCCOC(=O)c1cccc([C@@H]2CCCC[C@@H]2C)c1
InChIInChI=1S/C16H22O2/c1-3-18-16(17)14-9-6-8-13(11-14)15-10-5-4-7-12(15)2/h6,8-9,11-12,15H,3-5,7,10H2,1-2H3/t12-,15+/m0/s1
InChIKeyHROOVVCIWQNLBB-SWLSCSKDSA-N
MW246.35 g/mol
LogP4.16
Rot. Bonds3

About ethyl 3-[(1R,2S)-2-methylcyclohexyl]benzoate

ethyl 3-[(1R,2S)-2-methylcyclohexyl]benzoate (PubChem CID 58617185) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is ethyl 3-[(1R,2S)-2-methylcyclohexyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[(1R,2S)-2-methylcyclohexyl]benzoate
PubChem CID58617185
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Nameethyl 3-[(1R,2S)-2-methylcyclohexyl]benzoate
SMILESCCOC(=O)c1cccc([C@@H]2CCCC[C@@H]2C)c1
InChIInChI=1S/C16H22O2/c1-3-18-16(17)14-9-6-8-13(11-14)15-10-5-4-7-12(15)2/h6,8-9,11-12,15H,3-5,7,10H2,1-2H3/t12-,15+/m0/s1
InChIKeyHROOVVCIWQNLBB-SWLSCSKDSA-N
XLogP4.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 3-[(3R,4R)-3-methylpiperidin-1-ium-4-yl]benzoate chloride
CID 158550449
ethyl 3-(cyclopentanecarbonyl)benzoate
CID 24724160
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 3-(1-methylpiperidin-4-yl)benzoate
CID 116988913
tert-butyl 2-(3-ethoxycarbonylphenyl)pyrrolidine-1-carboxylate
CID 74889513
ethyl 3-(cyclopentylmethylamino)benzoate
CID 62070865
ethyl 3-[(1S,4S)-4-hydroxycyclopent-2-en-1-yl]benzoate
CID 135039804
ethyl 3-acetylbenzoate
CID 11298463
ethyl 3-(2-phenyloxan-4-yl)benzoate
CID 134942481
3-O-(4-tert-butylcyclohexyl) 1-O-ethyl benzene-1,3-dicarboxylate
CID 91732085
ethyl 3-(1-methylcyclopropyl)benzoate
CID 163599215
ethyl 3-(125I)iodobenzoate
CID 122674762

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1R,2S)-2-methylcyclohexyl]benzoate?
The IUPAC name of ethyl 3-[(1R,2S)-2-methylcyclohexyl]benzoate (CID 58617185) is ethyl 3-[(1R,2S)-2-methylcyclohexyl]benzoate.
What is the SMILES notation for ethyl 3-[(1R,2S)-2-methylcyclohexyl]benzoate?
The canonical SMILES for ethyl 3-[(1R,2S)-2-methylcyclohexyl]benzoate is CCOC(=O)c1cccc([C@@H]2CCCC[C@@H]2C)c1.
What is the InChIKey of ethyl 3-[(1R,2S)-2-methylcyclohexyl]benzoate?
The InChIKey is HROOVVCIWQNLBB-SWLSCSKDSA-N. The full InChI is InChI=1S/C16H22O2/c1-3-18-16(17)14-9-6-8-13(11-14)15-10-5-4-7-12(15)2/h6,8-9,11-12,15H,3-5,7,10H2,1-2H3/t12-,15+/m0/s1.
What are the key properties of ethyl 3-[(1R,2S)-2-methylcyclohexyl]benzoate?
ethyl 3-[(1R,2S)-2-methylcyclohexyl]benzoate has a molecular weight of 246.35 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1R,2S)-2-methylcyclohexyl]benzoate is sourced from PubChem (CID 58617185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).