methyl 1-(2-methylpropyl)cyclopent-3-ene-1-carboxylate

C11H18O2 — CID 59050089

IUPACmethyl 1-(2-methylpropyl)cyclopent-3-ene-1-carboxylate
SMILESCOC(=O)C1(CC(C)C)CC=CC1
InChIInChI=1S/C11H18O2/c1-9(2)8-11(10(12)13-3)6-4-5-7-11/h4-5,9H,6-8H2,1-3H3
InChIKeyIKWVBBMXPATWEN-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.54
Rot. Bonds3

About methyl 1-(2-methylpropyl)cyclopent-3-ene-1-carboxylate

methyl 1-(2-methylpropyl)cyclopent-3-ene-1-carboxylate (PubChem CID 59050089) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is methyl 1-(2-methylpropyl)cyclopent-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-methylpropyl)cyclopent-3-ene-1-carboxylate
PubChem CID59050089
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Namemethyl 1-(2-methylpropyl)cyclopent-3-ene-1-carboxylate
SMILESCOC(=O)C1(CC(C)C)CC=CC1
InChIInChI=1S/C11H18O2/c1-9(2)8-11(10(12)13-3)6-4-5-7-11/h4-5,9H,6-8H2,1-3H3
InChIKeyIKWVBBMXPATWEN-UHFFFAOYSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Methyl rhodinolate
CID 61290
3-Cyclohexene-1-carboxylic acid, methyl ester
CID 96926
Methyl chrysanthemate
CID 91127
3-Cyclohexene-1-carboxylic acid, ethyl ester
CID 85803
Methyl 1-methylcyclohex-3-ene-1-carboxylate
CID 110867
2-Cyclopentene-1-acetic acid, ethyl ester
CID 10877336
3-Cyclohexene-1-carboxylic acid, 1,4-dimethyl-, methyl ester
CID 100881
3-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-, methyl ester
CID 12082921
2-Cyclopentene-1-acetic acid, 2-ethylbutyl ester
CID 21149847
3-Cyclopentene-1-acetic acid, 2,2,3-trimethyl-, ethyl ester
CID 21156141
3-Cyclohexene-1-carboxylic acid, 2-ethylhexyl ester
CID 112639
2-Cyclopentene-1-acetic acid, alpha-2-propen-1-yl-, ethyl ester
CID 21149607

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-methylpropyl)cyclopent-3-ene-1-carboxylate?
The IUPAC name of methyl 1-(2-methylpropyl)cyclopent-3-ene-1-carboxylate (CID 59050089) is methyl 1-(2-methylpropyl)cyclopent-3-ene-1-carboxylate.
What is the SMILES notation for methyl 1-(2-methylpropyl)cyclopent-3-ene-1-carboxylate?
The canonical SMILES for methyl 1-(2-methylpropyl)cyclopent-3-ene-1-carboxylate is COC(=O)C1(CC(C)C)CC=CC1.
What is the InChIKey of methyl 1-(2-methylpropyl)cyclopent-3-ene-1-carboxylate?
The InChIKey is IKWVBBMXPATWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-9(2)8-11(10(12)13-3)6-4-5-7-11/h4-5,9H,6-8H2,1-3H3.
What are the key properties of methyl 1-(2-methylpropyl)cyclopent-3-ene-1-carboxylate?
methyl 1-(2-methylpropyl)cyclopent-3-ene-1-carboxylate has a molecular weight of 182.26 g/mol, XLogP of 2.54, 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)cyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 59050089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).