methyl 1-but-3-enylcyclopentane-1-carboxylate;methyl cyclopentanecarboxylate

C18H30O4 — CID 158701514

IUPACmethyl 1-but-3-enylcyclopentane-1-carboxylate;methyl cyclopentanecarboxylate
SMILESC=CCCC1(C(=O)OC)CCCC1.COC(=O)C1CCCC1
InChIInChI=1S/C11H18O2.C7H12O2/c1-3-4-7-11(10(12)13-2)8-5-6-9-11;1-9-7(8)6-4-2-3-5-6/h3H,1,4-9H2,2H3;6H,2-5H2,1H3
InChIKeyIHPHFPWHLQSPEX-UHFFFAOYSA-N
MW310.43 g/mol
LogP4.04
Rot. Bonds5

About methyl 1-but-3-enylcyclopentane-1-carboxylate;methyl cyclopentanecarboxylate

methyl 1-but-3-enylcyclopentane-1-carboxylate;methyl cyclopentanecarboxylate (PubChem CID 158701514) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is methyl 1-but-3-enylcyclopentane-1-carboxylate;methyl cyclopentanecarboxylate.

Molecular Properties

Compound Namemethyl 1-but-3-enylcyclopentane-1-carboxylate;methyl cyclopentanecarboxylate
PubChem CID158701514
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Namemethyl 1-but-3-enylcyclopentane-1-carboxylate;methyl cyclopentanecarboxylate
SMILESC=CCCC1(C(=O)OC)CCCC1.COC(=O)C1CCCC1
InChIInChI=1S/C11H18O2.C7H12O2/c1-3-4-7-11(10(12)13-2)8-5-6-9-11;1-9-7(8)6-4-2-3-5-6/h3H,1,4-9H2,2H3;6H,2-5H2,1H3
InChIKeyIHPHFPWHLQSPEX-UHFFFAOYSA-N
XLogP4.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N,N-diethylethanamine;1-[2-(diethylamino)ethyl]cyclopentane-1-carboxylic acid;methyl cyclopentanecarboxylate;methyl 1-[2-(diethylamino)ethyl]cyclopentane-1-carboxylate
CID 158049192
methyl 1-prop-2-enylcyclohexane-1-carboxylate
CID 10932067
ethane;methyl cyclohexanecarboxylate
CID 90871014
dimethyl 2-ethenylcyclopentane-1,1-dicarboxylate
CID 10703747
methyl cyclobutanecarboxylate;hydrate
CID 175300594
dimethyl cycloheptane-1,4-dicarboxylate
CID 139878536
1-but-3-enyl-3-ethylcyclohexane-1-carboxylic acid
CID 79428476
methyl 1-propylcyclobutane-1-carboxylate
CID 69380883
methyl 4-amino-4-methylcyclodecane-1-carboxylate
CID 155033061
4-(1-methoxycarbonylcyclopentyl)butanoic acid
CID 139435160
methyl 1-(2-methylsulfanylethyl)cyclohexane-1-carboxylate
CID 58815101
cyclohexyl-(1-prop-2-enylcyclohexyl)methanone
CID 174667942

Frequently Asked Questions

What is the IUPAC name of methyl 1-but-3-enylcyclopentane-1-carboxylate;methyl cyclopentanecarboxylate?
The IUPAC name of methyl 1-but-3-enylcyclopentane-1-carboxylate;methyl cyclopentanecarboxylate (CID 158701514) is methyl 1-but-3-enylcyclopentane-1-carboxylate;methyl cyclopentanecarboxylate.
What is the SMILES notation for methyl 1-but-3-enylcyclopentane-1-carboxylate;methyl cyclopentanecarboxylate?
The canonical SMILES for methyl 1-but-3-enylcyclopentane-1-carboxylate;methyl cyclopentanecarboxylate is C=CCCC1(C(=O)OC)CCCC1.COC(=O)C1CCCC1.
What is the InChIKey of methyl 1-but-3-enylcyclopentane-1-carboxylate;methyl cyclopentanecarboxylate?
The InChIKey is IHPHFPWHLQSPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2.C7H12O2/c1-3-4-7-11(10(12)13-2)8-5-6-9-11;1-9-7(8)6-4-2-3-5-6/h3H,1,4-9H2,2H3;6H,2-5H2,1H3.
What are the key properties of methyl 1-but-3-enylcyclopentane-1-carboxylate;methyl cyclopentanecarboxylate?
methyl 1-but-3-enylcyclopentane-1-carboxylate;methyl cyclopentanecarboxylate has a molecular weight of 310.43 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-but-3-enylcyclopentane-1-carboxylate;methyl cyclopentanecarboxylate is sourced from PubChem (CID 158701514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).