(9Z,12Z,15Z)-8-tricosanoyloxyoctadeca-9,12,15-trienoic acid

C41H74O4 — CID 138124492

IUPAC(9Z,12Z,15Z)-8-tricosanoyloxyoctadeca-9,12,15-trienoic acid
SMILESCC/C=C\C/C=C\C/C=C\C(CCCCCCC(=O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H74O4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-26-28-34-38-41(44)45-39(36-32-29-30-33-37-40(42)43)35-31-27-25-12-10-8-6-4-2/h6,8,12,25,31,35,39H,3-5,7,9-11,13-24,26-30,32-34,36-38H2,1-2H3,(H,42,43)/b8-6-,25-12-,35-31-
InChIKeyBBARZSOSBBKFIE-VRIDXRMRSA-N
MW631.04 g/mol
LogP13.39
Rot. Bonds35

About (9Z,12Z,15Z)-8-tricosanoyloxyoctadeca-9,12,15-trienoic acid

(9Z,12Z,15Z)-8-tricosanoyloxyoctadeca-9,12,15-trienoic acid (PubChem CID 138124492) has the molecular formula C41H74O4 and a molecular weight of 631.04 g/mol. Its IUPAC name is (9Z,12Z,15Z)-8-tricosanoyloxyoctadeca-9,12,15-trienoic acid.

Molecular Properties

Compound Name(9Z,12Z,15Z)-8-tricosanoyloxyoctadeca-9,12,15-trienoic acid
PubChem CID138124492
Molecular FormulaC41H74O4
Molecular Weight631.04 g/mol
Exact Mass630.56
IUPAC Name(9Z,12Z,15Z)-8-tricosanoyloxyoctadeca-9,12,15-trienoic acid
SMILESCC/C=C\C/C=C\C/C=C\C(CCCCCCC(=O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H74O4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-26-28-34-38-41(44)45-39(36-32-29-30-33-37-40(42)43)35-31-27-25-12-10-8-6-4-2/h6,8,12,25,31,35,39H,3-5,7,9-11,13-24,26-30,32-34,36-38H2,1-2H3,(H,42,43)/b8-6-,25-12-,35-31-
InChIKeyBBARZSOSBBKFIE-VRIDXRMRSA-N
XLogP13.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.04
LogP ≤ 513.39
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

(7Z,10Z,13Z,16Z,19Z)-6-undecanoyloxydocosa-7,10,13,16,19-pentaenoic acid
CID 138267232
(11Z,14Z,17Z)-10-dodecanoyloxyicosa-11,14,17-trienoic acid
CID 138295591
(7Z,10Z,13Z,16Z,19Z)-6-dodecanoyloxydocosa-7,10,13,16,19-pentaenoic acid
CID 138186009
(7Z,10Z,13Z,16Z,19Z)-6-[(Z)-docos-13-enoyl]oxydocosa-7,10,13,16,19-pentaenoic acid
CID 138264731
(8Z,11Z,14Z,17Z)-7-[(Z)-icos-11-enoyl]oxyicosa-8,11,14,17-tetraenoic acid
CID 138261501
(10Z,13Z,16Z,19Z)-9-[(Z)-henicos-11-enoyl]oxydocosa-10,13,16,19-tetraenoic acid
CID 138248754
(11Z,14Z)-10-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyhenicosa-11,14-dienoic acid
CID 138315352
(10Z,13Z,16Z,19Z)-9-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxydocosa-10,13,16,19-tetraenoic acid
CID 138202326
(10Z,13Z,16Z,19Z)-9-[(11Z,14Z)-icosa-11,14-dienoyl]oxydocosa-10,13,16,19-tetraenoic acid
CID 138316584
(10Z,13Z,16Z)-9-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxydocosa-10,13,16-trienoic acid
CID 138198611
(10Z,13Z,16Z,19Z)-9-[(Z)-tetradec-9-enoyl]oxydocosa-10,13,16,19-tetraenoic acid
CID 138216140
(Z)-8-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxypentadec-9-enoic acid
CID 138116749

Frequently Asked Questions

What is the IUPAC name of (9Z,12Z,15Z)-8-tricosanoyloxyoctadeca-9,12,15-trienoic acid?
The IUPAC name of (9Z,12Z,15Z)-8-tricosanoyloxyoctadeca-9,12,15-trienoic acid (CID 138124492) is (9Z,12Z,15Z)-8-tricosanoyloxyoctadeca-9,12,15-trienoic acid.
What is the SMILES notation for (9Z,12Z,15Z)-8-tricosanoyloxyoctadeca-9,12,15-trienoic acid?
The canonical SMILES for (9Z,12Z,15Z)-8-tricosanoyloxyoctadeca-9,12,15-trienoic acid is CC/C=C\C/C=C\C/C=C\C(CCCCCCC(=O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of (9Z,12Z,15Z)-8-tricosanoyloxyoctadeca-9,12,15-trienoic acid?
The InChIKey is BBARZSOSBBKFIE-VRIDXRMRSA-N. The full InChI is InChI=1S/C41H74O4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-26-28-34-38-41(44)45-39(36-32-29-30-33-37-40(42)43)35-31-27-25-12-10-8-6-4-2/h6,8,12,25,31,35,39H,3-5,7,9-11,13-24,26-30,32-34,36-38H2,1-2H3,(H,42,43)/b8-6-,25-12-,35-31-.
What are the key properties of (9Z,12Z,15Z)-8-tricosanoyloxyoctadeca-9,12,15-trienoic acid?
(9Z,12Z,15Z)-8-tricosanoyloxyoctadeca-9,12,15-trienoic acid has a molecular weight of 631.04 g/mol, XLogP of 13.39, 35 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12Z,15Z)-8-tricosanoyloxyoctadeca-9,12,15-trienoic acid is sourced from PubChem (CID 138124492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).