ethyl (2S)-2-propan-2-ylcyclohexane-1-carboxylate

C12H22O2 — CID 58682733

IUPACethyl (2S)-2-propan-2-ylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCCC[C@H]1C(C)C
InChIInChI=1S/C12H22O2/c1-4-14-12(13)11-8-6-5-7-10(11)9(2)3/h9-11H,4-8H2,1-3H3/t10-,11?/m0/s1
InChIKeyNZVZKCSKNQIYQQ-VUWPPUDQSA-N
MW198.31 g/mol
LogP3.01
Rot. Bonds3

About ethyl (2S)-2-propan-2-ylcyclohexane-1-carboxylate

ethyl (2S)-2-propan-2-ylcyclohexane-1-carboxylate (PubChem CID 58682733) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is ethyl (2S)-2-propan-2-ylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-2-propan-2-ylcyclohexane-1-carboxylate
PubChem CID58682733
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Nameethyl (2S)-2-propan-2-ylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCCC[C@H]1C(C)C
InChIInChI=1S/C12H22O2/c1-4-14-12(13)11-8-6-5-7-10(11)9(2)3/h9-11H,4-8H2,1-3H3/t10-,11?/m0/s1
InChIKeyNZVZKCSKNQIYQQ-VUWPPUDQSA-N
XLogP3.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze ethyl (2S)-2-propan-2-ylcyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2S)-2-propan-2-ylcyclopentane-1-carboxylate
CID 89296898
trans-ethyl (1R,2R)-2-hydroxycyclohexane-1-carboxylate
CID 1268212
ethyl 2-(1-hydroxy-3-methylbutyl)cyclopentane-1-carboxylate
CID 91329381
ethyl 2-iodocyclohexane-1-carboxylate
CID 153229288
ethyl 2-propan-2-ylpiperidine-3-carboxylate
CID 83855212
ethyl (2S)-2-hydroxycyclopentane-1-carboxylate
CID 130360742
trans-ethyl (1S,2S)-2-methylcyclohexane-1-carboxylate
CID 28766550
ethyl 2-tert-butylcyclohexane-1-carboxylate
CID 67415687
ethyl (2R,3S)-2-propan-2-yloxane-3-carboxylate
CID 98010252
cis-(1R,2S)-2-ethoxycarbonylcyclohexane-1-carboxylate
CID 71423369
[(1S,2S)-2-ethoxycarbonylcyclohexyl]azanium
CID 6946484
trans-ethyl (1R,2S)-2-cyanocyclohexane-1-carboxylate
CID 71407745

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-propan-2-ylcyclohexane-1-carboxylate?
The IUPAC name of ethyl (2S)-2-propan-2-ylcyclohexane-1-carboxylate (CID 58682733) is ethyl (2S)-2-propan-2-ylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl (2S)-2-propan-2-ylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl (2S)-2-propan-2-ylcyclohexane-1-carboxylate is CCOC(=O)C1CCCC[C@H]1C(C)C.
What is the InChIKey of ethyl (2S)-2-propan-2-ylcyclohexane-1-carboxylate?
The InChIKey is NZVZKCSKNQIYQQ-VUWPPUDQSA-N. The full InChI is InChI=1S/C12H22O2/c1-4-14-12(13)11-8-6-5-7-10(11)9(2)3/h9-11H,4-8H2,1-3H3/t10-,11?/m0/s1.
What are the key properties of ethyl (2S)-2-propan-2-ylcyclohexane-1-carboxylate?
ethyl (2S)-2-propan-2-ylcyclohexane-1-carboxylate has a molecular weight of 198.31 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-propan-2-ylcyclohexane-1-carboxylate is sourced from PubChem (CID 58682733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).