[(13Z,16Z,19Z)-4,7-dioxopentacosa-13,16,19-trienyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

C43H70O4 — CID 139796461

IUPAC[(13Z,16Z,19Z)-4,7-dioxopentacosa-13,16,19-trienyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
SMILESCCCCC/C=C\C/C=C\C/C=C\CCCCCC(=O)CCC(=O)CCCOC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC
InChIInChI=1S/C43H70O4/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-35-41(44)38-39-42(45)36-34-40-47-43(46)37-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,22,24-25,27H,3-10,15-16,21,23,26,28-40H2,1-2H3/b13-11-,14-12-,19-17-,20-18-,24-22-,27-25-
InChIKeyGECLKLSVPBDYAA-UXTXDGNFSA-N
MW651.03 g/mol
LogP12.80
Rot. Bonds34

About [(13Z,16Z,19Z)-4,7-dioxopentacosa-13,16,19-trienyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

[(13Z,16Z,19Z)-4,7-dioxopentacosa-13,16,19-trienyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate (PubChem CID 139796461) has the molecular formula C43H70O4 and a molecular weight of 651.03 g/mol. Its IUPAC name is [(13Z,16Z,19Z)-4,7-dioxopentacosa-13,16,19-trienyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate.

Molecular Properties

Compound Name[(13Z,16Z,19Z)-4,7-dioxopentacosa-13,16,19-trienyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
PubChem CID139796461
Molecular FormulaC43H70O4
Molecular Weight651.03 g/mol
Exact Mass650.53
IUPAC Name[(13Z,16Z,19Z)-4,7-dioxopentacosa-13,16,19-trienyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
SMILESCCCCC/C=C\C/C=C\C/C=C\CCCCCC(=O)CCC(=O)CCCOC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC
InChIInChI=1S/C43H70O4/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-35-41(44)38-39-42(45)36-34-40-47-43(46)37-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,22,24-25,27H,3-10,15-16,21,23,26,28-40H2,1-2H3/b13-11-,14-12-,19-17-,20-18-,24-22-,27-25-
InChIKeyGECLKLSVPBDYAA-UXTXDGNFSA-N
XLogP12.80
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.03
LogP ≤ 512.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(13Z,16Z,19Z)-4,7-dioxopentacosa-13,16,19-trienyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?
The IUPAC name of [(13Z,16Z,19Z)-4,7-dioxopentacosa-13,16,19-trienyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate (CID 139796461) is [(13Z,16Z,19Z)-4,7-dioxopentacosa-13,16,19-trienyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate.
What is the SMILES notation for [(13Z,16Z,19Z)-4,7-dioxopentacosa-13,16,19-trienyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?
The canonical SMILES for [(13Z,16Z,19Z)-4,7-dioxopentacosa-13,16,19-trienyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate is CCCCC/C=C\C/C=C\C/C=C\CCCCCC(=O)CCC(=O)CCCOC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC.
What is the InChIKey of [(13Z,16Z,19Z)-4,7-dioxopentacosa-13,16,19-trienyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?
The InChIKey is GECLKLSVPBDYAA-UXTXDGNFSA-N. The full InChI is InChI=1S/C43H70O4/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-35-41(44)38-39-42(45)36-34-40-47-43(46)37-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,22,24-25,27H,3-10,15-16,21,23,26,28-40H2,1-2H3/b13-11-,14-12-,19-17-,20-18-,24-22-,27-25-.
What are the key properties of [(13Z,16Z,19Z)-4,7-dioxopentacosa-13,16,19-trienyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?
[(13Z,16Z,19Z)-4,7-dioxopentacosa-13,16,19-trienyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate has a molecular weight of 651.03 g/mol, XLogP of 12.80, 34 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(13Z,16Z,19Z)-4,7-dioxopentacosa-13,16,19-trienyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate is sourced from PubChem (CID 139796461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).