(1-ethenylcyclopentyl) 2,2-dimethylbutanoate

C13H22O2 — CID 121402444

IUPAC(1-ethenylcyclopentyl) 2,2-dimethylbutanoate
SMILESC=CC1(OC(=O)C(C)(C)CC)CCCC1
InChIInChI=1S/C13H22O2/c1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13/h6H,2,5,7-10H2,1,3-4H3
InChIKeyHPPOKMZKGPGLOF-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.46
Rot. Bonds4

About (1-ethenylcyclopentyl) 2,2-dimethylbutanoate

(1-ethenylcyclopentyl) 2,2-dimethylbutanoate (PubChem CID 121402444) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (1-ethenylcyclopentyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(1-ethenylcyclopentyl) 2,2-dimethylbutanoate
PubChem CID121402444
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(1-ethenylcyclopentyl) 2,2-dimethylbutanoate
SMILESC=CC1(OC(=O)C(C)(C)CC)CCCC1
InChIInChI=1S/C13H22O2/c1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13/h6H,2,5,7-10H2,1,3-4H3
InChIKeyHPPOKMZKGPGLOF-UHFFFAOYSA-N
XLogP3.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.46
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

1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-ethenylcyclohexyl) butanedioate
CID 158330900
(1-ethenylcyclopentyl) propanoate
CID 146487266
(1-ethenylcyclohexyl) propanoate
CID 21115640
(1-tert-butylcyclopentyl) 2,2-dimethylbutanoate;methane
CID 162048791
(1-tert-butylcyclohexyl) 2,2-dimethylbutanoate
CID 58776795
[1-(3-ethylpentan-3-yl)cyclopentyl] 2,2-dimethylbutanoate
CID 134352495
(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate
CID 21049876
(8-methylspiro[4.5]decan-8-yl) 2,2-dimethylbutanoate
CID 59602243
[1-(3-methylbutan-2-yl)cyclopentyl] 2,2-dimethylbutanoate
CID 121368377
(1-pentan-3-ylcyclopentyl) 2,2-dimethylbutanoate
CID 121368371
(1-methyl-2-methylidenecyclohexyl) 2,2-dimethylbutanoate
CID 163511431
(1-pentylcyclopentyl) 2,2-dimethylbutanoate
CID 118933720

Frequently Asked Questions

What is the IUPAC name of (1-ethenylcyclopentyl) 2,2-dimethylbutanoate?
The IUPAC name of (1-ethenylcyclopentyl) 2,2-dimethylbutanoate (CID 121402444) is (1-ethenylcyclopentyl) 2,2-dimethylbutanoate.
What is the SMILES notation for (1-ethenylcyclopentyl) 2,2-dimethylbutanoate?
The canonical SMILES for (1-ethenylcyclopentyl) 2,2-dimethylbutanoate is C=CC1(OC(=O)C(C)(C)CC)CCCC1.
What is the InChIKey of (1-ethenylcyclopentyl) 2,2-dimethylbutanoate?
The InChIKey is HPPOKMZKGPGLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13/h6H,2,5,7-10H2,1,3-4H3.
What are the key properties of (1-ethenylcyclopentyl) 2,2-dimethylbutanoate?
(1-ethenylcyclopentyl) 2,2-dimethylbutanoate has a molecular weight of 210.32 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethenylcyclopentyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 121402444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).