ethyl 2-hexyl-4-oxocyclohex-2-ene-1-carboxylate

C15H24O3 — CID 3022450

IUPACethyl 2-hexyl-4-oxocyclohex-2-ene-1-carboxylate
SMILESCCCCCCC1=CC(=O)CCC1C(=O)OCC
InChIInChI=1S/C15H24O3/c1-3-5-6-7-8-12-11-13(16)9-10-14(12)15(17)18-4-2/h11,14H,3-10H2,1-2H3
InChIKeyVAFVKZPVSZARCO-UHFFFAOYSA-N
MW252.35 g/mol
LogP3.43
Rot. Bonds7

About ethyl 2-hexyl-4-oxocyclohex-2-ene-1-carboxylate

ethyl 2-hexyl-4-oxocyclohex-2-ene-1-carboxylate (PubChem CID 3022450) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is ethyl 2-hexyl-4-oxocyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-hexyl-4-oxocyclohex-2-ene-1-carboxylate
PubChem CID3022450
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Nameethyl 2-hexyl-4-oxocyclohex-2-ene-1-carboxylate
SMILESCCCCCCC1=CC(=O)CCC1C(=O)OCC
InChIInChI=1S/C15H24O3/c1-3-5-6-7-8-12-11-13(16)9-10-14(12)15(17)18-4-2/h11,14H,3-10H2,1-2H3
InChIKeyVAFVKZPVSZARCO-UHFFFAOYSA-N
XLogP3.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-hexyl-4-oxocyclohex-2-ene-1-carboxylate?
The IUPAC name of ethyl 2-hexyl-4-oxocyclohex-2-ene-1-carboxylate (CID 3022450) is ethyl 2-hexyl-4-oxocyclohex-2-ene-1-carboxylate.
What is the SMILES notation for ethyl 2-hexyl-4-oxocyclohex-2-ene-1-carboxylate?
The canonical SMILES for ethyl 2-hexyl-4-oxocyclohex-2-ene-1-carboxylate is CCCCCCC1=CC(=O)CCC1C(=O)OCC.
What is the InChIKey of ethyl 2-hexyl-4-oxocyclohex-2-ene-1-carboxylate?
The InChIKey is VAFVKZPVSZARCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-3-5-6-7-8-12-11-13(16)9-10-14(12)15(17)18-4-2/h11,14H,3-10H2,1-2H3.
What are the key properties of ethyl 2-hexyl-4-oxocyclohex-2-ene-1-carboxylate?
ethyl 2-hexyl-4-oxocyclohex-2-ene-1-carboxylate has a molecular weight of 252.35 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hexyl-4-oxocyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 3022450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).