ethyl 1-[(E)-oct-1-enyl]-2-oxocyclohexane-1-carboxylate

C17H28O3 — CID 11196756

IUPACethyl 1-[(E)-oct-1-enyl]-2-oxocyclohexane-1-carboxylate
SMILESCCCCCC/C=C/C1(C(=O)OCC)CCCCC1=O
InChIInChI=1S/C17H28O3/c1-3-5-6-7-8-10-13-17(16(19)20-4-2)14-11-9-12-15(17)18/h10,13H,3-9,11-12,14H2,1-2H3/b13-10+
InChIKeySAZKVAHPECCLGA-JLHYYAGUSA-N
MW280.41 g/mol
LogP4.21
Rot. Bonds8

About ethyl 1-[(E)-oct-1-enyl]-2-oxocyclohexane-1-carboxylate

ethyl 1-[(E)-oct-1-enyl]-2-oxocyclohexane-1-carboxylate (PubChem CID 11196756) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is ethyl 1-[(E)-oct-1-enyl]-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(E)-oct-1-enyl]-2-oxocyclohexane-1-carboxylate
PubChem CID11196756
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Nameethyl 1-[(E)-oct-1-enyl]-2-oxocyclohexane-1-carboxylate
SMILESCCCCCC/C=C/C1(C(=O)OCC)CCCCC1=O
InChIInChI=1S/C17H28O3/c1-3-5-6-7-8-10-13-17(16(19)20-4-2)14-11-9-12-15(17)18/h10,13H,3-9,11-12,14H2,1-2H3/b13-10+
InChIKeySAZKVAHPECCLGA-JLHYYAGUSA-N
XLogP4.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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ethyl 1-[(E)-hept-2-enyl]-2-oxocyclopentane-1-carboxylate
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Octyl linoleoyl stearate
CID 129643999
Ethyl 1-hex-2-enyl-2-oxocyclopentane-1-carboxylate
CID 134855551
Ethyl 4-cyclopent-3-en-1-yl-3-oxobutanoate
CID 135037921
ethyl 1-[(Z)-4-bromobut-2-enyl]-2-oxocyclododecane-1-carboxylate
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CID 15093674

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(E)-oct-1-enyl]-2-oxocyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-[(E)-oct-1-enyl]-2-oxocyclohexane-1-carboxylate (CID 11196756) is ethyl 1-[(E)-oct-1-enyl]-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-[(E)-oct-1-enyl]-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-[(E)-oct-1-enyl]-2-oxocyclohexane-1-carboxylate is CCCCCC/C=C/C1(C(=O)OCC)CCCCC1=O.
What is the InChIKey of ethyl 1-[(E)-oct-1-enyl]-2-oxocyclohexane-1-carboxylate?
The InChIKey is SAZKVAHPECCLGA-JLHYYAGUSA-N. The full InChI is InChI=1S/C17H28O3/c1-3-5-6-7-8-10-13-17(16(19)20-4-2)14-11-9-12-15(17)18/h10,13H,3-9,11-12,14H2,1-2H3/b13-10+.
What are the key properties of ethyl 1-[(E)-oct-1-enyl]-2-oxocyclohexane-1-carboxylate?
ethyl 1-[(E)-oct-1-enyl]-2-oxocyclohexane-1-carboxylate has a molecular weight of 280.41 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(E)-oct-1-enyl]-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 11196756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).