[(Z)-octadec-9-enyl] icosa-2,4,6-trienoate

C38H68O2 — CID 172556529

IUPAC[(Z)-octadec-9-enyl] icosa-2,4,6-trienoate
SMILESCCCCCCCC/C=C\CCCCCCCCOC(=O)C=CC=CC=CCCCCCCCCCCCCC
InChIInChI=1S/C38H68O2/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38(39)40-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h18,20,26,28,30,32,34,36H,3-17,19,21-25,27,29,31,33,35,37H2,1-2H3/b20-18-,28-26?,32-30?,36-34?
InChIKeyMRCMAPNPPGKKCI-AKWZERAQSA-N
MW556.96 g/mol
LogP12.94
Rot. Bonds31

About [(Z)-octadec-9-enyl] icosa-2,4,6-trienoate

[(Z)-octadec-9-enyl] icosa-2,4,6-trienoate (PubChem CID 172556529) has the molecular formula C38H68O2 and a molecular weight of 556.96 g/mol. Its IUPAC name is [(Z)-octadec-9-enyl] icosa-2,4,6-trienoate.

Molecular Properties

Compound Name[(Z)-octadec-9-enyl] icosa-2,4,6-trienoate
PubChem CID172556529
Molecular FormulaC38H68O2
Molecular Weight556.96 g/mol
Exact Mass556.52
IUPAC Name[(Z)-octadec-9-enyl] icosa-2,4,6-trienoate
SMILESCCCCCCCC/C=C\CCCCCCCCOC(=O)C=CC=CC=CCCCCCCCCCCCCC
InChIInChI=1S/C38H68O2/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38(39)40-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h18,20,26,28,30,32,34,36H,3-17,19,21-25,27,29,31,33,35,37H2,1-2H3/b20-18-,28-26?,32-30?,36-34?
InChIKeyMRCMAPNPPGKKCI-AKWZERAQSA-N
XLogP12.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds31
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.96
LogP ≤ 512.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

propyl octadeca-2,4-dienoate
CID 87964592
propyl dodeca-2,4-dienoate
CID 91204454
bis[(E)-octadec-9-enyl] (E)-but-2-enedioate
CID 6436864
ethyl (2E,4E,6E,8E,10E)-tetracosa-2,4,6,8,10-pentaenoate
CID 166789450
ethyl (2E,4E,6E,8E,10E)-henicosa-2,4,6,8,10-pentaenoate
CID 74223057
diundecyl (2E,4E)-hexa-2,4-dienedioate
CID 87457796
[(E)-hex-3-enyl] (2Z,4Z)-deca-2,4-dienoate
CID 20833816
(16-methoxy-16-oxohexadecyl) (2E,4E)-octadeca-2,4-dienoate
CID 19755631
tetratriacontyl icos-2-enoate
CID 175935411
dodecyl octadec-2-enoate
CID 71338613
bis(dodec-7-enyl) (Z)-but-2-enedioate
CID 175499448
heptyl icos-2-enoate
CID 91580884

Frequently Asked Questions

What is the IUPAC name of [(Z)-octadec-9-enyl] icosa-2,4,6-trienoate?
The IUPAC name of [(Z)-octadec-9-enyl] icosa-2,4,6-trienoate (CID 172556529) is [(Z)-octadec-9-enyl] icosa-2,4,6-trienoate.
What is the SMILES notation for [(Z)-octadec-9-enyl] icosa-2,4,6-trienoate?
The canonical SMILES for [(Z)-octadec-9-enyl] icosa-2,4,6-trienoate is CCCCCCCC/C=C\CCCCCCCCOC(=O)C=CC=CC=CCCCCCCCCCCCCC.
What is the InChIKey of [(Z)-octadec-9-enyl] icosa-2,4,6-trienoate?
The InChIKey is MRCMAPNPPGKKCI-AKWZERAQSA-N. The full InChI is InChI=1S/C38H68O2/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38(39)40-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h18,20,26,28,30,32,34,36H,3-17,19,21-25,27,29,31,33,35,37H2,1-2H3/b20-18-,28-26?,32-30?,36-34?.
What are the key properties of [(Z)-octadec-9-enyl] icosa-2,4,6-trienoate?
[(Z)-octadec-9-enyl] icosa-2,4,6-trienoate has a molecular weight of 556.96 g/mol, XLogP of 12.94, 31 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-octadec-9-enyl] icosa-2,4,6-trienoate is sourced from PubChem (CID 172556529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).