13-hydroxytridecyl tetracos-15-enoate

C37H72O3 — CID 166098217

IUPAC13-hydroxytridecyl tetracos-15-enoate
SMILESCCCCCCCCC=CCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCO
InChIInChI=1S/C37H72O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-25-28-31-34-37(39)40-36-33-30-27-24-21-18-20-23-26-29-32-35-38/h9-10,38H,2-8,11-36H2,1H3
InChIKeyHJSRDMRRLWXHJU-UHFFFAOYSA-N
MW564.98 g/mol
LogP12.19
Rot. Bonds34

About 13-hydroxytridecyl tetracos-15-enoate

13-hydroxytridecyl tetracos-15-enoate (PubChem CID 166098217) has the molecular formula C37H72O3 and a molecular weight of 564.98 g/mol. Its IUPAC name is 13-hydroxytridecyl tetracos-15-enoate.

Molecular Properties

Compound Name13-hydroxytridecyl tetracos-15-enoate
PubChem CID166098217
Molecular FormulaC37H72O3
Molecular Weight564.98 g/mol
Exact Mass564.55
IUPAC Name13-hydroxytridecyl tetracos-15-enoate
SMILESCCCCCCCCC=CCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCO
InChIInChI=1S/C37H72O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-25-28-31-34-37(39)40-36-33-30-27-24-21-18-20-23-26-29-32-35-38/h9-10,38H,2-8,11-36H2,1H3
InChIKeyHJSRDMRRLWXHJU-UHFFFAOYSA-N
XLogP12.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.98
LogP ≤ 512.19
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
32-hydroxydotriacontyl icos-13-enoate
CID 166098294
4-hydroxybutyl (Z)-octadec-9-enoate
CID 6432871
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 13-hydroxytridecyl tetracos-15-enoate?
The IUPAC name of 13-hydroxytridecyl tetracos-15-enoate (CID 166098217) is 13-hydroxytridecyl tetracos-15-enoate.
What is the SMILES notation for 13-hydroxytridecyl tetracos-15-enoate?
The canonical SMILES for 13-hydroxytridecyl tetracos-15-enoate is CCCCCCCCC=CCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCO.
What is the InChIKey of 13-hydroxytridecyl tetracos-15-enoate?
The InChIKey is HJSRDMRRLWXHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H72O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-25-28-31-34-37(39)40-36-33-30-27-24-21-18-20-23-26-29-32-35-38/h9-10,38H,2-8,11-36H2,1H3.
What are the key properties of 13-hydroxytridecyl tetracos-15-enoate?
13-hydroxytridecyl tetracos-15-enoate has a molecular weight of 564.98 g/mol, XLogP of 12.19, 34 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-hydroxytridecyl tetracos-15-enoate is sourced from PubChem (CID 166098217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).