ethyl 2-prop-2-enylcyclohexene-1-carboxylate

C12H18O2 — CID 15667922

IUPACethyl 2-prop-2-enylcyclohexene-1-carboxylate
SMILESC=CCC1=C(C(=O)OCC)CCCC1
InChIInChI=1S/C12H18O2/c1-3-7-10-8-5-6-9-11(10)12(13)14-4-2/h3H,1,4-9H2,2H3
InChIKeyIVNWUAFRYUWNOK-UHFFFAOYSA-N
MW194.27 g/mol
LogP3.00
Rot. Bonds4

About ethyl 2-prop-2-enylcyclohexene-1-carboxylate

ethyl 2-prop-2-enylcyclohexene-1-carboxylate (PubChem CID 15667922) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is ethyl 2-prop-2-enylcyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-prop-2-enylcyclohexene-1-carboxylate
PubChem CID15667922
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Nameethyl 2-prop-2-enylcyclohexene-1-carboxylate
SMILESC=CCC1=C(C(=O)OCC)CCCC1
InChIInChI=1S/C12H18O2/c1-3-7-10-8-5-6-9-11(10)12(13)14-4-2/h3H,1,4-9H2,2H3
InChIKeyIVNWUAFRYUWNOK-UHFFFAOYSA-N
XLogP3.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 53.00
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 ethyl 2-prop-2-enylcyclohexene-1-carboxylate?
The IUPAC name of ethyl 2-prop-2-enylcyclohexene-1-carboxylate (CID 15667922) is ethyl 2-prop-2-enylcyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 2-prop-2-enylcyclohexene-1-carboxylate?
The canonical SMILES for ethyl 2-prop-2-enylcyclohexene-1-carboxylate is C=CCC1=C(C(=O)OCC)CCCC1.
What is the InChIKey of ethyl 2-prop-2-enylcyclohexene-1-carboxylate?
The InChIKey is IVNWUAFRYUWNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-3-7-10-8-5-6-9-11(10)12(13)14-4-2/h3H,1,4-9H2,2H3.
What are the key properties of ethyl 2-prop-2-enylcyclohexene-1-carboxylate?
ethyl 2-prop-2-enylcyclohexene-1-carboxylate has a molecular weight of 194.27 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-prop-2-enylcyclohexene-1-carboxylate is sourced from PubChem (CID 15667922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).