ethyl 3-cyclohexylbut-3-enoate

C12H20O2 — CID 15093449

IUPACethyl 3-cyclohexylbut-3-enoate
SMILESC=C(CC(=O)OCC)C1CCCCC1
InChIInChI=1S/C12H20O2/c1-3-14-12(13)9-10(2)11-7-5-4-6-8-11/h11H,2-9H2,1H3
InChIKeySVNHRTXEXMWHFA-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.08
Rot. Bonds4

About ethyl 3-cyclohexylbut-3-enoate

ethyl 3-cyclohexylbut-3-enoate (PubChem CID 15093449) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is ethyl 3-cyclohexylbut-3-enoate.

Molecular Properties

Compound Nameethyl 3-cyclohexylbut-3-enoate
PubChem CID15093449
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Nameethyl 3-cyclohexylbut-3-enoate
SMILESC=C(CC(=O)OCC)C1CCCCC1
InChIInChI=1S/C12H20O2/c1-3-14-12(13)9-10(2)11-7-5-4-6-8-11/h11H,2-9H2,1H3
InChIKeySVNHRTXEXMWHFA-UHFFFAOYSA-N
XLogP3.08
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 ≤ 53.08
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 3-cyclohexylbut-3-enoate?
The IUPAC name of ethyl 3-cyclohexylbut-3-enoate (CID 15093449) is ethyl 3-cyclohexylbut-3-enoate.
What is the SMILES notation for ethyl 3-cyclohexylbut-3-enoate?
The canonical SMILES for ethyl 3-cyclohexylbut-3-enoate is C=C(CC(=O)OCC)C1CCCCC1.
What is the InChIKey of ethyl 3-cyclohexylbut-3-enoate?
The InChIKey is SVNHRTXEXMWHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-3-14-12(13)9-10(2)11-7-5-4-6-8-11/h11H,2-9H2,1H3.
What are the key properties of ethyl 3-cyclohexylbut-3-enoate?
ethyl 3-cyclohexylbut-3-enoate has a molecular weight of 196.29 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyclohexylbut-3-enoate is sourced from PubChem (CID 15093449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).