37-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyheptatriacontanoic acid

C55H104O4 — CID 166097661

IUPAC37-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyheptatriacontanoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C55H104O4/c1-2-3-4-5-6-7-8-9-30-34-37-40-43-46-49-52-55(58)59-53-50-47-44-41-38-35-32-29-27-25-23-21-19-17-15-13-11-10-12-14-16-18-20-22-24-26-28-31-33-36-39-42-45-48-51-54(56)57/h6-7,9,30H,2-5,8,10-29,31-53H2,1H3,(H,56,57)/b7-6-,30-9-
InChIKeyHIXQFSQTKIRGAP-SWLMTQTLSA-N
MW829.43 g/mol
LogP19.08
Rot. Bonds51

About 37-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyheptatriacontanoic acid

37-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyheptatriacontanoic acid (PubChem CID 166097661) has the molecular formula C55H104O4 and a molecular weight of 829.43 g/mol. Its IUPAC name is 37-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyheptatriacontanoic acid.

Molecular Properties

Compound Name37-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyheptatriacontanoic acid
PubChem CID166097661
Molecular FormulaC55H104O4
Molecular Weight829.43 g/mol
Exact Mass828.79
IUPAC Name37-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyheptatriacontanoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C55H104O4/c1-2-3-4-5-6-7-8-9-30-34-37-40-43-46-49-52-55(58)59-53-50-47-44-41-38-35-32-29-27-25-23-21-19-17-15-13-11-10-12-14-16-18-20-22-24-26-28-31-33-36-39-42-45-48-51-54(56)57/h6-7,9,30H,2-5,8,10-29,31-53H2,1H3,(H,56,57)/b7-6-,30-9-
InChIKeyHIXQFSQTKIRGAP-SWLMTQTLSA-N
XLogP19.08
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds51
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.43
LogP ≤ 519.08
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

17-docos-13-enoyloxyheptadecanoic acid
CID 166098020
27-tetracos-15-enoyloxyheptacosanoic acid
CID 166098088
27-octadec-9-enoyloxyheptacosanoic acid
CID 54307945
12-icos-13-enoyloxydodecanoic acid
CID 166098152
10-octadec-9-enoxy-10-oxodecanoic acid
CID 162351314
33-icos-13-enoyloxytritriacontanoic acid
CID 166098133
15-[(Z)-nonadec-10-enoyl]oxypentadecanoic acid
CID 171117672
dioctyl dodecanedioate;bis((Z)-octadec-9-enoic acid)
CID 157244345
30-icos-13-enoyloxytriacontanoic acid
CID 166098023
(Z)-octadec-9-enoic acid;[(Z)-octadec-9-enyl] octadecanoate
CID 88508616
38-icos-13-enoyloxyoctatriacontanoic acid
CID 166097610
28-icos-13-enoyloxyoctacosanoic acid
CID 166098257

Frequently Asked Questions

What is the IUPAC name of 37-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyheptatriacontanoic acid?
The IUPAC name of 37-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyheptatriacontanoic acid (CID 166097661) is 37-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyheptatriacontanoic acid.
What is the SMILES notation for 37-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyheptatriacontanoic acid?
The canonical SMILES for 37-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyheptatriacontanoic acid is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 37-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyheptatriacontanoic acid?
The InChIKey is HIXQFSQTKIRGAP-SWLMTQTLSA-N. The full InChI is InChI=1S/C55H104O4/c1-2-3-4-5-6-7-8-9-30-34-37-40-43-46-49-52-55(58)59-53-50-47-44-41-38-35-32-29-27-25-23-21-19-17-15-13-11-10-12-14-16-18-20-22-24-26-28-31-33-36-39-42-45-48-51-54(56)57/h6-7,9,30H,2-5,8,10-29,31-53H2,1H3,(H,56,57)/b7-6-,30-9-.
What are the key properties of 37-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyheptatriacontanoic acid?
37-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyheptatriacontanoic acid has a molecular weight of 829.43 g/mol, XLogP of 19.08, 51 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 37-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyheptatriacontanoic acid is sourced from PubChem (CID 166097661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).