ethyl (1S)-2-hexyl-4-oxocyclohex-2-ene-1-carboxylate

C15H24O3 — CID 99120663

IUPACethyl (1S)-2-hexyl-4-oxocyclohex-2-ene-1-carboxylate
SMILESCCCCCCC1=CC(=O)CC[C@@H]1C(=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/t14-/m0/s1
InChIKeyVAFVKZPVSZARCO-AWEZNQCLSA-N
MW252.35 g/mol
LogP3.43
Rot. Bonds7

About ethyl (1S)-2-hexyl-4-oxocyclohex-2-ene-1-carboxylate

ethyl (1S)-2-hexyl-4-oxocyclohex-2-ene-1-carboxylate (PubChem CID 99120663) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is ethyl (1S)-2-hexyl-4-oxocyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S)-2-hexyl-4-oxocyclohex-2-ene-1-carboxylate
PubChem CID99120663
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Nameethyl (1S)-2-hexyl-4-oxocyclohex-2-ene-1-carboxylate
SMILESCCCCCCC1=CC(=O)CC[C@@H]1C(=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/t14-/m0/s1
InChIKeyVAFVKZPVSZARCO-AWEZNQCLSA-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 (1S)-2-hexyl-4-oxocyclohex-2-ene-1-carboxylate?
The IUPAC name of ethyl (1S)-2-hexyl-4-oxocyclohex-2-ene-1-carboxylate (CID 99120663) is ethyl (1S)-2-hexyl-4-oxocyclohex-2-ene-1-carboxylate.
What is the SMILES notation for ethyl (1S)-2-hexyl-4-oxocyclohex-2-ene-1-carboxylate?
The canonical SMILES for ethyl (1S)-2-hexyl-4-oxocyclohex-2-ene-1-carboxylate is CCCCCCC1=CC(=O)CC[C@@H]1C(=O)OCC.
What is the InChIKey of ethyl (1S)-2-hexyl-4-oxocyclohex-2-ene-1-carboxylate?
The InChIKey is VAFVKZPVSZARCO-AWEZNQCLSA-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/t14-/m0/s1.
What are the key properties of ethyl (1S)-2-hexyl-4-oxocyclohex-2-ene-1-carboxylate?
ethyl (1S)-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 (1S)-2-hexyl-4-oxocyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 99120663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).