38-icos-13-enoyloxyoctatriacontanoic acid

C58H112O4 — CID 166097610

IUPAC38-icos-13-enoyloxyoctatriacontanoic acid
SMILESCCCCCCC=CCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C58H112O4/c1-2-3-4-5-6-7-8-9-10-30-34-37-40-43-46-49-52-55-58(61)62-56-53-50-47-44-41-38-35-32-29-27-25-23-21-19-17-15-13-11-12-14-16-18-20-22-24-26-28-31-33-36-39-42-45-48-51-54-57(59)60/h7-8H,2-6,9-56H2,1H3,(H,59,60)
InChIKeyIWXILWQLTRYNPB-UHFFFAOYSA-N
MW873.53 g/mol
LogP20.48
Rot. Bonds55

About 38-icos-13-enoyloxyoctatriacontanoic acid

38-icos-13-enoyloxyoctatriacontanoic acid (PubChem CID 166097610) has the molecular formula C58H112O4 and a molecular weight of 873.53 g/mol. Its IUPAC name is 38-icos-13-enoyloxyoctatriacontanoic acid.

Molecular Properties

Compound Name38-icos-13-enoyloxyoctatriacontanoic acid
PubChem CID166097610
Molecular FormulaC58H112O4
Molecular Weight873.53 g/mol
Exact Mass872.86
IUPAC Name38-icos-13-enoyloxyoctatriacontanoic acid
SMILESCCCCCCC=CCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C58H112O4/c1-2-3-4-5-6-7-8-9-10-30-34-37-40-43-46-49-52-55-58(61)62-56-53-50-47-44-41-38-35-32-29-27-25-23-21-19-17-15-13-11-12-14-16-18-20-22-24-26-28-31-33-36-39-42-45-48-51-54-57(59)60/h7-8H,2-6,9-56H2,1H3,(H,59,60)
InChIKeyIWXILWQLTRYNPB-UHFFFAOYSA-N
XLogP20.48
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds55
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.53
LogP ≤ 520.48
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
28-icos-13-enoyloxyoctacosanoic acid
CID 166098257
19-icos-11-enoyloxynonadecanoic acid
CID 170564328

Frequently Asked Questions

What is the IUPAC name of 38-icos-13-enoyloxyoctatriacontanoic acid?
The IUPAC name of 38-icos-13-enoyloxyoctatriacontanoic acid (CID 166097610) is 38-icos-13-enoyloxyoctatriacontanoic acid.
What is the SMILES notation for 38-icos-13-enoyloxyoctatriacontanoic acid?
The canonical SMILES for 38-icos-13-enoyloxyoctatriacontanoic acid is CCCCCCC=CCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 38-icos-13-enoyloxyoctatriacontanoic acid?
The InChIKey is IWXILWQLTRYNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H112O4/c1-2-3-4-5-6-7-8-9-10-30-34-37-40-43-46-49-52-55-58(61)62-56-53-50-47-44-41-38-35-32-29-27-25-23-21-19-17-15-13-11-12-14-16-18-20-22-24-26-28-31-33-36-39-42-45-48-51-54-57(59)60/h7-8H,2-6,9-56H2,1H3,(H,59,60).
What are the key properties of 38-icos-13-enoyloxyoctatriacontanoic acid?
38-icos-13-enoyloxyoctatriacontanoic acid has a molecular weight of 873.53 g/mol, XLogP of 20.48, 55 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 38-icos-13-enoyloxyoctatriacontanoic acid is sourced from PubChem (CID 166097610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).