(15Z,18Z)-9-[(Z)-tetradec-9-enoyl]oxyhexacosa-15,18-dienoic acid

C40H72O4 — CID 138157845

IUPAC(15Z,18Z)-9-[(Z)-tetradec-9-enoyl]oxyhexacosa-15,18-dienoic acid
SMILESCCCC/C=C\CCCCCCCC(=O)OC(CCCCC/C=C\C/C=C\CCCCCCC)CCCCCCCC(=O)O
InChIInChI=1S/C40H72O4/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-26-30-34-38(35-31-27-25-28-32-36-39(41)42)44-40(43)37-33-29-24-22-19-14-12-10-8-6-4-2/h10,12,15-16,18,20,38H,3-9,11,13-14,17,19,21-37H2,1-2H3,(H,41,42)/b12-10-,16-15-,20-18-
InChIKeyGAIQFZUYOTUJQP-JTBDPHCCSA-N
MW617.01 g/mol
LogP13.00
Rot. Bonds34

About (15Z,18Z)-9-[(Z)-tetradec-9-enoyl]oxyhexacosa-15,18-dienoic acid

(15Z,18Z)-9-[(Z)-tetradec-9-enoyl]oxyhexacosa-15,18-dienoic acid (PubChem CID 138157845) has the molecular formula C40H72O4 and a molecular weight of 617.01 g/mol. Its IUPAC name is (15Z,18Z)-9-[(Z)-tetradec-9-enoyl]oxyhexacosa-15,18-dienoic acid.

Molecular Properties

Compound Name(15Z,18Z)-9-[(Z)-tetradec-9-enoyl]oxyhexacosa-15,18-dienoic acid
PubChem CID138157845
Molecular FormulaC40H72O4
Molecular Weight617.01 g/mol
Exact Mass616.54
IUPAC Name(15Z,18Z)-9-[(Z)-tetradec-9-enoyl]oxyhexacosa-15,18-dienoic acid
SMILESCCCC/C=C\CCCCCCCC(=O)OC(CCCCC/C=C\C/C=C\CCCCCCC)CCCCCCCC(=O)O
InChIInChI=1S/C40H72O4/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-26-30-34-38(35-31-27-25-28-32-36-39(41)42)44-40(43)37-33-29-24-22-19-14-12-10-8-6-4-2/h10,12,15-16,18,20,38H,3-9,11,13-14,17,19,21-37H2,1-2H3,(H,41,42)/b12-10-,16-15-,20-18-
InChIKeyGAIQFZUYOTUJQP-JTBDPHCCSA-N
XLogP13.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.01
LogP ≤ 513.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxynonadecanoic acid
CID 138130472
9-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxyheptacosanoic acid
CID 138167320
9-[(13Z,16Z)-docosa-13,16-dienoyl]oxynonadecanoic acid
CID 138222259
7-[(9Z,12Z)-octadeca-9,12-dienoyl]oxytetracosanoic acid
CID 134720756
17-[(11Z,14Z)-icosa-11,14-dienoyl]oxytetracosanoic acid
CID 134733306
9-[(11Z,14Z)-henicosa-11,14-dienoyl]oxypentacosanoic acid
CID 138184357
6-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosanoic acid
CID 134735319
17-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxydocosanoic acid
CID 134755464
15-[(15Z,18Z)-tetracosa-15,18-dienoyl]oxyicosanoic acid
CID 134780813
8-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxyhexadecanoic acid
CID 138238916
8-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxypentadecanoic acid
CID 134736256
10-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxytetracosanoic acid
CID 134766345

Frequently Asked Questions

What is the IUPAC name of (15Z,18Z)-9-[(Z)-tetradec-9-enoyl]oxyhexacosa-15,18-dienoic acid?
The IUPAC name of (15Z,18Z)-9-[(Z)-tetradec-9-enoyl]oxyhexacosa-15,18-dienoic acid (CID 138157845) is (15Z,18Z)-9-[(Z)-tetradec-9-enoyl]oxyhexacosa-15,18-dienoic acid.
What is the SMILES notation for (15Z,18Z)-9-[(Z)-tetradec-9-enoyl]oxyhexacosa-15,18-dienoic acid?
The canonical SMILES for (15Z,18Z)-9-[(Z)-tetradec-9-enoyl]oxyhexacosa-15,18-dienoic acid is CCCC/C=C\CCCCCCCC(=O)OC(CCCCC/C=C\C/C=C\CCCCCCC)CCCCCCCC(=O)O.
What is the InChIKey of (15Z,18Z)-9-[(Z)-tetradec-9-enoyl]oxyhexacosa-15,18-dienoic acid?
The InChIKey is GAIQFZUYOTUJQP-JTBDPHCCSA-N. The full InChI is InChI=1S/C40H72O4/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-26-30-34-38(35-31-27-25-28-32-36-39(41)42)44-40(43)37-33-29-24-22-19-14-12-10-8-6-4-2/h10,12,15-16,18,20,38H,3-9,11,13-14,17,19,21-37H2,1-2H3,(H,41,42)/b12-10-,16-15-,20-18-.
What are the key properties of (15Z,18Z)-9-[(Z)-tetradec-9-enoyl]oxyhexacosa-15,18-dienoic acid?
(15Z,18Z)-9-[(Z)-tetradec-9-enoyl]oxyhexacosa-15,18-dienoic acid has a molecular weight of 617.01 g/mol, XLogP of 13.00, 34 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (15Z,18Z)-9-[(Z)-tetradec-9-enoyl]oxyhexacosa-15,18-dienoic acid is sourced from PubChem (CID 138157845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).