methyl 1-(2-methylpropyl)cyclohexane-1-carboxylate

C12H22O2 — CID 125474845

IUPACmethyl 1-(2-methylpropyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(CC(C)C)CCCCC1
InChIInChI=1S/C12H22O2/c1-10(2)9-12(11(13)14-3)7-5-4-6-8-12/h10H,4-9H2,1-3H3
InChIKeyIHOPRJAAINADTB-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.16
Rot. Bonds3

About methyl 1-(2-methylpropyl)cyclohexane-1-carboxylate

methyl 1-(2-methylpropyl)cyclohexane-1-carboxylate (PubChem CID 125474845) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is methyl 1-(2-methylpropyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-methylpropyl)cyclohexane-1-carboxylate
PubChem CID125474845
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Namemethyl 1-(2-methylpropyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(CC(C)C)CCCCC1
InChIInChI=1S/C12H22O2/c1-10(2)9-12(11(13)14-3)7-5-4-6-8-12/h10H,4-9H2,1-3H3
InChIKeyIHOPRJAAINADTB-UHFFFAOYSA-N
XLogP3.16
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 ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 1-(2-methylpropyl)cyclopent-3-ene-1-carboxylate
CID 59050089
methyl 1-(iodomethyl)cyclohexane-1-carboxylate
CID 58947958
2-methyl-1-[1-(2-methylpropyl)cyclohexyl]propan-1-one
CID 58210371
methyl 1-prop-2-enylcyclohexane-1-carboxylate
CID 10932067
methyl 2-(2-methylpropyl)-1-oxaspiro[2.5]octane-2-carboxylate
CID 165444419
(1-methoxycarbonylcyclohexyl)methanesulfinic acid
CID 165454849
methyl 1-(2-methylsulfanylethyl)cyclohexane-1-carboxylate
CID 58815101
methyl 1-(acetylsulfanylmethyl)cyclohexane-1-carboxylate
CID 58947950
methyl 1-(2-methylprop-2-enyl)cyclopentane-1-carboxylate
CID 123177343
methyl 1-(methylsulfonyloxymethyl)cyclohexane-1-carboxylate
CID 58928118
4-(1-methoxycarbonylcyclohexyl)butanoic acid
CID 142915955
N-[(2S)-1-aminopropan-2-yl]-1-(2-methylpropyl)cyclopentane-1-carboxamide
CID 120504549

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-methylpropyl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-(2-methylpropyl)cyclohexane-1-carboxylate (CID 125474845) is methyl 1-(2-methylpropyl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-(2-methylpropyl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-(2-methylpropyl)cyclohexane-1-carboxylate is COC(=O)C1(CC(C)C)CCCCC1.
What is the InChIKey of methyl 1-(2-methylpropyl)cyclohexane-1-carboxylate?
The InChIKey is IHOPRJAAINADTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-10(2)9-12(11(13)14-3)7-5-4-6-8-12/h10H,4-9H2,1-3H3.
What are the key properties of methyl 1-(2-methylpropyl)cyclohexane-1-carboxylate?
methyl 1-(2-methylpropyl)cyclohexane-1-carboxylate has a molecular weight of 198.31 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-methylpropyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 125474845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).