ethyl 3-oxotridec-12-enoate

C15H26O3 — CID 11470810

IUPACethyl 3-oxotridec-12-enoate
SMILESC=CCCCCCCCCC(=O)CC(=O)OCC
InChIInChI=1S/C15H26O3/c1-3-5-6-7-8-9-10-11-12-14(16)13-15(17)18-4-2/h3H,1,4-13H2,2H3
InChIKeyQGSCJTGGHBOJMW-UHFFFAOYSA-N
MW254.37 g/mol
LogP3.82
Rot. Bonds12

About ethyl 3-oxotridec-12-enoate

ethyl 3-oxotridec-12-enoate (PubChem CID 11470810) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is ethyl 3-oxotridec-12-enoate.

Molecular Properties

Compound Nameethyl 3-oxotridec-12-enoate
PubChem CID11470810
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Nameethyl 3-oxotridec-12-enoate
SMILESC=CCCCCCCCCC(=O)CC(=O)OCC
InChIInChI=1S/C15H26O3/c1-3-5-6-7-8-9-10-11-12-14(16)13-15(17)18-4-2/h3H,1,4-13H2,2H3
InChIKeyQGSCJTGGHBOJMW-UHFFFAOYSA-N
XLogP3.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.82
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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxotridec-12-enoate?
The IUPAC name of ethyl 3-oxotridec-12-enoate (CID 11470810) is ethyl 3-oxotridec-12-enoate.
What is the SMILES notation for ethyl 3-oxotridec-12-enoate?
The canonical SMILES for ethyl 3-oxotridec-12-enoate is C=CCCCCCCCCC(=O)CC(=O)OCC.
What is the InChIKey of ethyl 3-oxotridec-12-enoate?
The InChIKey is QGSCJTGGHBOJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O3/c1-3-5-6-7-8-9-10-11-12-14(16)13-15(17)18-4-2/h3H,1,4-13H2,2H3.
What are the key properties of ethyl 3-oxotridec-12-enoate?
ethyl 3-oxotridec-12-enoate has a molecular weight of 254.37 g/mol, XLogP of 3.82, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxotridec-12-enoate is sourced from PubChem (CID 11470810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).