ethyl 6-heptyl-2-methyl-4-oxocyclohex-2-ene-1-carboxylate

C17H28O3 — CID 3789200

IUPACethyl 6-heptyl-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
SMILESCCCCCCCC1CC(=O)C=C(C)C1C(=O)OCC
InChIInChI=1S/C17H28O3/c1-4-6-7-8-9-10-14-12-15(18)11-13(3)16(14)17(19)20-5-2/h11,14,16H,4-10,12H2,1-3H3
InChIKeyYCUJKPOBGRFMCA-UHFFFAOYSA-N
MW280.41 g/mol
LogP4.06
Rot. Bonds8

About ethyl 6-heptyl-2-methyl-4-oxocyclohex-2-ene-1-carboxylate

ethyl 6-heptyl-2-methyl-4-oxocyclohex-2-ene-1-carboxylate (PubChem CID 3789200) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is ethyl 6-heptyl-2-methyl-4-oxocyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-heptyl-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
PubChem CID3789200
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Nameethyl 6-heptyl-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
SMILESCCCCCCCC1CC(=O)C=C(C)C1C(=O)OCC
InChIInChI=1S/C17H28O3/c1-4-6-7-8-9-10-14-12-15(18)11-13(3)16(14)17(19)20-5-2/h11,14,16H,4-10,12H2,1-3H3
InChIKeyYCUJKPOBGRFMCA-UHFFFAOYSA-N
XLogP4.06
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 ≤ 54.06
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 6-heptyl-2-methyl-4-oxocyclohex-2-ene-1-carboxylate?
The IUPAC name of ethyl 6-heptyl-2-methyl-4-oxocyclohex-2-ene-1-carboxylate (CID 3789200) is ethyl 6-heptyl-2-methyl-4-oxocyclohex-2-ene-1-carboxylate.
What is the SMILES notation for ethyl 6-heptyl-2-methyl-4-oxocyclohex-2-ene-1-carboxylate?
The canonical SMILES for ethyl 6-heptyl-2-methyl-4-oxocyclohex-2-ene-1-carboxylate is CCCCCCCC1CC(=O)C=C(C)C1C(=O)OCC.
What is the InChIKey of ethyl 6-heptyl-2-methyl-4-oxocyclohex-2-ene-1-carboxylate?
The InChIKey is YCUJKPOBGRFMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3/c1-4-6-7-8-9-10-14-12-15(18)11-13(3)16(14)17(19)20-5-2/h11,14,16H,4-10,12H2,1-3H3.
What are the key properties of ethyl 6-heptyl-2-methyl-4-oxocyclohex-2-ene-1-carboxylate?
ethyl 6-heptyl-2-methyl-4-oxocyclohex-2-ene-1-carboxylate has a molecular weight of 280.41 g/mol, XLogP of 4.06, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-heptyl-2-methyl-4-oxocyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 3789200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).