(3-prop-2-enylcyclohexyl) propanoate

C12H20O2 — CID 22033798

IUPAC(3-prop-2-enylcyclohexyl) propanoate
SMILESC=CCC1CCCC(OC(=O)CC)C1
InChIInChI=1S/C12H20O2/c1-3-6-10-7-5-8-11(9-10)14-12(13)4-2/h3,10-11H,1,4-9H2,2H3
InChIKeyTUUFEYZYEKSPFY-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.07
Rot. Bonds4

About (3-prop-2-enylcyclohexyl) propanoate

(3-prop-2-enylcyclohexyl) propanoate (PubChem CID 22033798) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (3-prop-2-enylcyclohexyl) propanoate.

Molecular Properties

Compound Name(3-prop-2-enylcyclohexyl) propanoate
PubChem CID22033798
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(3-prop-2-enylcyclohexyl) propanoate
SMILESC=CCC1CCCC(OC(=O)CC)C1
InChIInChI=1S/C12H20O2/c1-3-6-10-7-5-8-11(9-10)14-12(13)4-2/h3,10-11H,1,4-9H2,2H3
InChIKeyTUUFEYZYEKSPFY-UHFFFAOYSA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.07
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 (3-prop-2-enylcyclohexyl) propanoate?
The IUPAC name of (3-prop-2-enylcyclohexyl) propanoate (CID 22033798) is (3-prop-2-enylcyclohexyl) propanoate.
What is the SMILES notation for (3-prop-2-enylcyclohexyl) propanoate?
The canonical SMILES for (3-prop-2-enylcyclohexyl) propanoate is C=CCC1CCCC(OC(=O)CC)C1.
What is the InChIKey of (3-prop-2-enylcyclohexyl) propanoate?
The InChIKey is TUUFEYZYEKSPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-3-6-10-7-5-8-11(9-10)14-12(13)4-2/h3,10-11H,1,4-9H2,2H3.
What are the key properties of (3-prop-2-enylcyclohexyl) propanoate?
(3-prop-2-enylcyclohexyl) propanoate has a molecular weight of 196.29 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-prop-2-enylcyclohexyl) propanoate is sourced from PubChem (CID 22033798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).