ethyl (8E,10E)-7,12-dioxooctadeca-8,10-dienoate

C20H32O4 — CID 11142286

IUPACethyl (8E,10E)-7,12-dioxooctadeca-8,10-dienoate
SMILESCCCCCCC(=O)/C=C/C=C/C(=O)CCCCCC(=O)OCC
InChIInChI=1S/C20H32O4/c1-3-5-6-8-13-18(21)15-11-12-16-19(22)14-9-7-10-17-20(23)24-4-2/h11-12,15-16H,3-10,13-14,17H2,1-2H3/b15-11+,16-12+
InChIKeyPYZRVOGCTHXLCN-JOBJLJCHSA-N
MW336.47 g/mol
LogP4.72
Rot. Bonds15

About ethyl (8E,10E)-7,12-dioxooctadeca-8,10-dienoate

ethyl (8E,10E)-7,12-dioxooctadeca-8,10-dienoate (PubChem CID 11142286) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is ethyl (8E,10E)-7,12-dioxooctadeca-8,10-dienoate.

Molecular Properties

Compound Nameethyl (8E,10E)-7,12-dioxooctadeca-8,10-dienoate
PubChem CID11142286
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Nameethyl (8E,10E)-7,12-dioxooctadeca-8,10-dienoate
SMILESCCCCCCC(=O)/C=C/C=C/C(=O)CCCCCC(=O)OCC
InChIInChI=1S/C20H32O4/c1-3-5-6-8-13-18(21)15-11-12-16-19(22)14-9-7-10-17-20(23)24-4-2/h11-12,15-16H,3-10,13-14,17H2,1-2H3/b15-11+,16-12+
InChIKeyPYZRVOGCTHXLCN-JOBJLJCHSA-N
XLogP4.72
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (8E,10E)-7,12-dioxooctadeca-8,10-dienoate?
The IUPAC name of ethyl (8E,10E)-7,12-dioxooctadeca-8,10-dienoate (CID 11142286) is ethyl (8E,10E)-7,12-dioxooctadeca-8,10-dienoate.
What is the SMILES notation for ethyl (8E,10E)-7,12-dioxooctadeca-8,10-dienoate?
The canonical SMILES for ethyl (8E,10E)-7,12-dioxooctadeca-8,10-dienoate is CCCCCCC(=O)/C=C/C=C/C(=O)CCCCCC(=O)OCC.
What is the InChIKey of ethyl (8E,10E)-7,12-dioxooctadeca-8,10-dienoate?
The InChIKey is PYZRVOGCTHXLCN-JOBJLJCHSA-N. The full InChI is InChI=1S/C20H32O4/c1-3-5-6-8-13-18(21)15-11-12-16-19(22)14-9-7-10-17-20(23)24-4-2/h11-12,15-16H,3-10,13-14,17H2,1-2H3/b15-11+,16-12+.
What are the key properties of ethyl (8E,10E)-7,12-dioxooctadeca-8,10-dienoate?
ethyl (8E,10E)-7,12-dioxooctadeca-8,10-dienoate has a molecular weight of 336.47 g/mol, XLogP of 4.72, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (8E,10E)-7,12-dioxooctadeca-8,10-dienoate is sourced from PubChem (CID 11142286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).