ethyl 8-oxohexadec-9-enoate

C18H32O3 — CID 163044619

IUPACethyl 8-oxohexadec-9-enoate
SMILESCCCCCCC=CC(=O)CCCCCCC(=O)OCC
InChIInChI=1S/C18H32O3/c1-3-5-6-7-8-11-14-17(19)15-12-9-10-13-16-18(20)21-4-2/h11,14H,3-10,12-13,15-16H2,1-2H3
InChIKeyFAWKVPJWFKTGOB-UHFFFAOYSA-N
MW296.45 g/mol
LogP4.99
Rot. Bonds14

About ethyl 8-oxohexadec-9-enoate

ethyl 8-oxohexadec-9-enoate (PubChem CID 163044619) has the molecular formula C18H32O3 and a molecular weight of 296.45 g/mol. Its IUPAC name is ethyl 8-oxohexadec-9-enoate.

Molecular Properties

Compound Nameethyl 8-oxohexadec-9-enoate
PubChem CID163044619
Molecular FormulaC18H32O3
Molecular Weight296.45 g/mol
Exact Mass296.24
IUPAC Nameethyl 8-oxohexadec-9-enoate
SMILESCCCCCCC=CC(=O)CCCCCCC(=O)OCC
InChIInChI=1S/C18H32O3/c1-3-5-6-7-8-11-14-17(19)15-12-9-10-13-16-18(20)21-4-2/h11,14H,3-10,12-13,15-16H2,1-2H3
InChIKeyFAWKVPJWFKTGOB-UHFFFAOYSA-N
XLogP4.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-oxohexadec-9-enoate?
The IUPAC name of ethyl 8-oxohexadec-9-enoate (CID 163044619) is ethyl 8-oxohexadec-9-enoate.
What is the SMILES notation for ethyl 8-oxohexadec-9-enoate?
The canonical SMILES for ethyl 8-oxohexadec-9-enoate is CCCCCCC=CC(=O)CCCCCCC(=O)OCC.
What is the InChIKey of ethyl 8-oxohexadec-9-enoate?
The InChIKey is FAWKVPJWFKTGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O3/c1-3-5-6-7-8-11-14-17(19)15-12-9-10-13-16-18(20)21-4-2/h11,14H,3-10,12-13,15-16H2,1-2H3.
What are the key properties of ethyl 8-oxohexadec-9-enoate?
ethyl 8-oxohexadec-9-enoate has a molecular weight of 296.45 g/mol, XLogP of 4.99, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-oxohexadec-9-enoate is sourced from PubChem (CID 163044619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).