(1-prop-2-enylcyclohexyl) butanoate

C13H22O2 — CID 22035508

IUPAC(1-prop-2-enylcyclohexyl) butanoate
SMILESC=CCC1(OC(=O)CCC)CCCCC1
InChIInChI=1S/C13H22O2/c1-3-8-12(14)15-13(9-4-2)10-6-5-7-11-13/h4H,2-3,5-11H2,1H3
InChIKeyKDXVOEQVHZBTKW-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.61
Rot. Bonds5

About (1-prop-2-enylcyclohexyl) butanoate

(1-prop-2-enylcyclohexyl) butanoate (PubChem CID 22035508) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (1-prop-2-enylcyclohexyl) butanoate.

Molecular Properties

Compound Name(1-prop-2-enylcyclohexyl) butanoate
PubChem CID22035508
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(1-prop-2-enylcyclohexyl) butanoate
SMILESC=CCC1(OC(=O)CCC)CCCCC1
InChIInChI=1S/C13H22O2/c1-3-8-12(14)15-13(9-4-2)10-6-5-7-11-13/h4H,2-3,5-11H2,1H3
InChIKeyKDXVOEQVHZBTKW-UHFFFAOYSA-N
XLogP3.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.61
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-prop-2-enylcyclohexyl) butanoate?
The IUPAC name of (1-prop-2-enylcyclohexyl) butanoate (CID 22035508) is (1-prop-2-enylcyclohexyl) butanoate.
What is the SMILES notation for (1-prop-2-enylcyclohexyl) butanoate?
The canonical SMILES for (1-prop-2-enylcyclohexyl) butanoate is C=CCC1(OC(=O)CCC)CCCCC1.
What is the InChIKey of (1-prop-2-enylcyclohexyl) butanoate?
The InChIKey is KDXVOEQVHZBTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-3-8-12(14)15-13(9-4-2)10-6-5-7-11-13/h4H,2-3,5-11H2,1H3.
What are the key properties of (1-prop-2-enylcyclohexyl) butanoate?
(1-prop-2-enylcyclohexyl) butanoate has a molecular weight of 210.32 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-prop-2-enylcyclohexyl) butanoate is sourced from PubChem (CID 22035508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).