[(6Z,9Z,12Z)-4-oxopentadeca-6,9,12-trienyl] (3Z,6Z,9Z)-dodeca-3,6,9-trienoate

C27H40O3 — CID 59915708

IUPAC[(6Z,9Z,12Z)-4-oxopentadeca-6,9,12-trienyl] (3Z,6Z,9Z)-dodeca-3,6,9-trienoate
SMILESCC/C=C\C/C=C\C/C=C\CC(=O)CCCOC(=O)C/C=C\C/C=C\C/C=C\CC
InChIInChI=1S/C27H40O3/c1-3-5-7-9-11-13-15-17-19-22-26(28)23-21-25-30-27(29)24-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20H,3-4,9-10,15-16,21-25H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-
InChIKeyXFFHPALUFPLQDO-YTWBPVBXSA-N
MW412.61 g/mol
LogP7.38
Rot. Bonds18

About [(6Z,9Z,12Z)-4-oxopentadeca-6,9,12-trienyl] (3Z,6Z,9Z)-dodeca-3,6,9-trienoate

[(6Z,9Z,12Z)-4-oxopentadeca-6,9,12-trienyl] (3Z,6Z,9Z)-dodeca-3,6,9-trienoate (PubChem CID 59915708) has the molecular formula C27H40O3 and a molecular weight of 412.61 g/mol. Its IUPAC name is [(6Z,9Z,12Z)-4-oxopentadeca-6,9,12-trienyl] (3Z,6Z,9Z)-dodeca-3,6,9-trienoate.

Molecular Properties

Compound Name[(6Z,9Z,12Z)-4-oxopentadeca-6,9,12-trienyl] (3Z,6Z,9Z)-dodeca-3,6,9-trienoate
PubChem CID59915708
Molecular FormulaC27H40O3
Molecular Weight412.61 g/mol
Exact Mass412.30
IUPAC Name[(6Z,9Z,12Z)-4-oxopentadeca-6,9,12-trienyl] (3Z,6Z,9Z)-dodeca-3,6,9-trienoate
SMILESCC/C=C\C/C=C\C/C=C\CC(=O)CCCOC(=O)C/C=C\C/C=C\C/C=C\CC
InChIInChI=1S/C27H40O3/c1-3-5-7-9-11-13-15-17-19-22-26(28)23-21-25-30-27(29)24-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20H,3-4,9-10,15-16,21-25H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-
InChIKeyXFFHPALUFPLQDO-YTWBPVBXSA-N
XLogP7.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.61
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(6Z,9Z,12Z)-4-oxopentadeca-6,9,12-trienyl] (3Z,6Z,9Z)-dodeca-3,6,9-trienoate with MolForge

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Related Compounds

(6Z,9Z,12Z,15Z,18Z,21Z)-1-aminotetracosa-6,9,12,15,18,21-hexaen-4-one
CID 157366547
ethyl (3Z,6Z)-nona-3,6-dienoate
CID 122667686
(E)-4-[2-[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]oxyethoxy]-4-oxobut-2-enoic acid
CID 118562744
methyl (3Z,6Z,9Z)-dodeca-3,6,9-trienoate
CID 121274529
undec-10-enyl (E)-hex-3-enoate
CID 10801740
dec-9-enyl (E)-hex-3-enoate
CID 10706003
3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl (9Z,12Z)-octadeca-9,12-dienoate
CID 155253579
[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] octadecanoate
CID 56935960
[(9E,12E)-octadeca-9,12-dienyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 91750337
decyl octadeca-9,12,15-trienoate
CID 54331899
[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] tetradecanoate
CID 56935933
octadeca-9,12,15-trienyl 2-sulfanylacetate
CID 54295287

Frequently Asked Questions

What is the IUPAC name of [(6Z,9Z,12Z)-4-oxopentadeca-6,9,12-trienyl] (3Z,6Z,9Z)-dodeca-3,6,9-trienoate?
The IUPAC name of [(6Z,9Z,12Z)-4-oxopentadeca-6,9,12-trienyl] (3Z,6Z,9Z)-dodeca-3,6,9-trienoate (CID 59915708) is [(6Z,9Z,12Z)-4-oxopentadeca-6,9,12-trienyl] (3Z,6Z,9Z)-dodeca-3,6,9-trienoate.
What is the SMILES notation for [(6Z,9Z,12Z)-4-oxopentadeca-6,9,12-trienyl] (3Z,6Z,9Z)-dodeca-3,6,9-trienoate?
The canonical SMILES for [(6Z,9Z,12Z)-4-oxopentadeca-6,9,12-trienyl] (3Z,6Z,9Z)-dodeca-3,6,9-trienoate is CC/C=C\C/C=C\C/C=C\CC(=O)CCCOC(=O)C/C=C\C/C=C\C/C=C\CC.
What is the InChIKey of [(6Z,9Z,12Z)-4-oxopentadeca-6,9,12-trienyl] (3Z,6Z,9Z)-dodeca-3,6,9-trienoate?
The InChIKey is XFFHPALUFPLQDO-YTWBPVBXSA-N. The full InChI is InChI=1S/C27H40O3/c1-3-5-7-9-11-13-15-17-19-22-26(28)23-21-25-30-27(29)24-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20H,3-4,9-10,15-16,21-25H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-.
What are the key properties of [(6Z,9Z,12Z)-4-oxopentadeca-6,9,12-trienyl] (3Z,6Z,9Z)-dodeca-3,6,9-trienoate?
[(6Z,9Z,12Z)-4-oxopentadeca-6,9,12-trienyl] (3Z,6Z,9Z)-dodeca-3,6,9-trienoate has a molecular weight of 412.61 g/mol, XLogP of 7.38, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6Z,9Z,12Z)-4-oxopentadeca-6,9,12-trienyl] (3Z,6Z,9Z)-dodeca-3,6,9-trienoate is sourced from PubChem (CID 59915708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).