32-hydroxydotriacontyl icos-13-enoate

C52H102O3 — CID 166098294

IUPAC32-hydroxydotriacontyl icos-13-enoate
SMILESCCCCCCC=CCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO
InChIInChI=1S/C52H102O3/c1-2-3-4-5-6-7-8-9-10-25-28-31-34-37-40-43-46-49-52(54)55-51-48-45-42-39-36-33-30-27-24-22-20-18-16-14-12-11-13-15-17-19-21-23-26-29-32-35-38-41-44-47-50-53/h7-8,53H,2-6,9-51H2,1H3
InChIKeyRDFQKOIJGBCJCG-UHFFFAOYSA-N
MW775.38 g/mol
LogP18.04
Rot. Bonds49

About 32-hydroxydotriacontyl icos-13-enoate

32-hydroxydotriacontyl icos-13-enoate (PubChem CID 166098294) has the molecular formula C52H102O3 and a molecular weight of 775.38 g/mol. Its IUPAC name is 32-hydroxydotriacontyl icos-13-enoate.

Molecular Properties

Compound Name32-hydroxydotriacontyl icos-13-enoate
PubChem CID166098294
Molecular FormulaC52H102O3
Molecular Weight775.38 g/mol
Exact Mass774.78
IUPAC Name32-hydroxydotriacontyl icos-13-enoate
SMILESCCCCCCC=CCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO
InChIInChI=1S/C52H102O3/c1-2-3-4-5-6-7-8-9-10-25-28-31-34-37-40-43-46-49-52(54)55-51-48-45-42-39-36-33-30-27-24-22-20-18-16-14-12-11-13-15-17-19-21-23-26-29-32-35-38-41-44-47-50-53/h7-8,53H,2-6,9-51H2,1H3
InChIKeyRDFQKOIJGBCJCG-UHFFFAOYSA-N
XLogP18.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds49
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.38
LogP ≤ 518.04
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

19-hydroxynonadecyl icos-13-enoate
CID 166097726
25-hydroxypentacosyl icos-13-enoate
CID 166097569
27-hydroxyheptacosyl icos-11-enoate
CID 170564361
19-hydroxynonadecyl (Z)-hexadec-9-enoate
CID 166097732
4-hydroxybutyl (Z)-octadec-9-enoate
CID 6432871
13-hydroxytridecyl tetracos-15-enoate
CID 166098217
29-hydroxynonacosyl (Z)-octadec-9-enoate
CID 166098493
26-hydroxyhexacosyl tetradec-9-enoate
CID 174214708
13-hydroxytridecyl tetradec-9-enoate
CID 174214933
29-hydroxynonacosyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166098254
15-hydroxypentadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166097713
14-hydroxytetradecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 170564253

Frequently Asked Questions

What is the IUPAC name of 32-hydroxydotriacontyl icos-13-enoate?
The IUPAC name of 32-hydroxydotriacontyl icos-13-enoate (CID 166098294) is 32-hydroxydotriacontyl icos-13-enoate.
What is the SMILES notation for 32-hydroxydotriacontyl icos-13-enoate?
The canonical SMILES for 32-hydroxydotriacontyl icos-13-enoate is CCCCCCC=CCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO.
What is the InChIKey of 32-hydroxydotriacontyl icos-13-enoate?
The InChIKey is RDFQKOIJGBCJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H102O3/c1-2-3-4-5-6-7-8-9-10-25-28-31-34-37-40-43-46-49-52(54)55-51-48-45-42-39-36-33-30-27-24-22-20-18-16-14-12-11-13-15-17-19-21-23-26-29-32-35-38-41-44-47-50-53/h7-8,53H,2-6,9-51H2,1H3.
What are the key properties of 32-hydroxydotriacontyl icos-13-enoate?
32-hydroxydotriacontyl icos-13-enoate has a molecular weight of 775.38 g/mol, XLogP of 18.04, 49 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 32-hydroxydotriacontyl icos-13-enoate is sourced from PubChem (CID 166098294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).