ethyl 4-(2-methylpropyl)cyclohexane-1-carboxylate

C13H24O2 — CID 148815962

IUPACethyl 4-(2-methylpropyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(CC(C)C)CC1
InChIInChI=1S/C13H24O2/c1-4-15-13(14)12-7-5-11(6-8-12)9-10(2)3/h10-12H,4-9H2,1-3H3
InChIKeyOQVKYKUBZXGKKM-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.40
Rot. Bonds4

About ethyl 4-(2-methylpropyl)cyclohexane-1-carboxylate

ethyl 4-(2-methylpropyl)cyclohexane-1-carboxylate (PubChem CID 148815962) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is ethyl 4-(2-methylpropyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-methylpropyl)cyclohexane-1-carboxylate
PubChem CID148815962
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Nameethyl 4-(2-methylpropyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(CC(C)C)CC1
InChIInChI=1S/C13H24O2/c1-4-15-13(14)12-7-5-11(6-8-12)9-10(2)3/h10-12H,4-9H2,1-3H3
InChIKeyOQVKYKUBZXGKKM-UHFFFAOYSA-N
XLogP3.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 4-(1-sulfanylethyl)cyclohexane-1-carboxylate
CID 170397920
azane;ethyl cyclopropanecarboxylate;hydrochloride
CID 174491802
ethyl 4-chlorocyclohexane-1-carboxylate
CID 44558677
ethyl 4-(4-ethoxycarbonylcyclohexyl)cyclohexane-1-carboxylate
CID 126501888
ethyl 4-(methylaminomethyl)cyclohexane-1-carboxylate
CID 20757661
ethyl 4-(difluoromethyl)cyclohexane-1-carboxylate
CID 59569173
ethyl 4-(2-aminoethyl)cyclohexane-1-carboxylate;hydrochloride
CID 170913628
1-O-ethyl 4-O-(5-methylhexyl) cyclohexane-1,4-dicarboxylate
CID 66984352
diethyl cyclopentane-1,3-dicarboxylate
CID 66930159
cis-ethyl (1R,3S)-3-(hydroxymethyl)cyclopentane-1-carboxylate
CID 10607292
2-methylpropyl cyclopropanecarboxylate
CID 549520
ethyl 4-(2-methylpropanoylamino)cyclohexane-1-carboxylate
CID 62401052

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-methylpropyl)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-(2-methylpropyl)cyclohexane-1-carboxylate (CID 148815962) is ethyl 4-(2-methylpropyl)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-(2-methylpropyl)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-(2-methylpropyl)cyclohexane-1-carboxylate is CCOC(=O)C1CCC(CC(C)C)CC1.
What is the InChIKey of ethyl 4-(2-methylpropyl)cyclohexane-1-carboxylate?
The InChIKey is OQVKYKUBZXGKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-4-15-13(14)12-7-5-11(6-8-12)9-10(2)3/h10-12H,4-9H2,1-3H3.
What are the key properties of ethyl 4-(2-methylpropyl)cyclohexane-1-carboxylate?
ethyl 4-(2-methylpropyl)cyclohexane-1-carboxylate has a molecular weight of 212.33 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-methylpropyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 148815962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).