(1-ethylcyclopent-2-en-1-yl) 2,2-dimethylbutanoate

C13H22O2 — CID 23557713

IUPAC(1-ethylcyclopent-2-en-1-yl) 2,2-dimethylbutanoate
SMILESCCC1(OC(=O)C(C)(C)CC)C=CCC1
InChIInChI=1S/C13H22O2/c1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13/h7,9H,5-6,8,10H2,1-4H3
InChIKeyGQRAPRCCQPFPCP-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.46
Rot. Bonds4

About (1-ethylcyclopent-2-en-1-yl) 2,2-dimethylbutanoate

(1-ethylcyclopent-2-en-1-yl) 2,2-dimethylbutanoate (PubChem CID 23557713) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (1-ethylcyclopent-2-en-1-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(1-ethylcyclopent-2-en-1-yl) 2,2-dimethylbutanoate
PubChem CID23557713
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(1-ethylcyclopent-2-en-1-yl) 2,2-dimethylbutanoate
SMILESCCC1(OC(=O)C(C)(C)CC)C=CCC1
InChIInChI=1S/C13H22O2/c1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13/h7,9H,5-6,8,10H2,1-4H3
InChIKeyGQRAPRCCQPFPCP-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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Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclopent-2-en-1-yl) 2,2-dimethylbutanoate?
The IUPAC name of (1-ethylcyclopent-2-en-1-yl) 2,2-dimethylbutanoate (CID 23557713) is (1-ethylcyclopent-2-en-1-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for (1-ethylcyclopent-2-en-1-yl) 2,2-dimethylbutanoate?
The canonical SMILES for (1-ethylcyclopent-2-en-1-yl) 2,2-dimethylbutanoate is CCC1(OC(=O)C(C)(C)CC)C=CCC1.
What is the InChIKey of (1-ethylcyclopent-2-en-1-yl) 2,2-dimethylbutanoate?
The InChIKey is GQRAPRCCQPFPCP-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/h7,9H,5-6,8,10H2,1-4H3.
What are the key properties of (1-ethylcyclopent-2-en-1-yl) 2,2-dimethylbutanoate?
(1-ethylcyclopent-2-en-1-yl) 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-ethylcyclopent-2-en-1-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 23557713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).