25-hydroxypentacosyl icos-13-enoate

C45H88O3 — CID 166097569

IUPAC25-hydroxypentacosyl icos-13-enoate
SMILESCCCCCCC=CCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCO
InChIInChI=1S/C45H88O3/c1-2-3-4-5-6-7-8-9-10-18-21-24-27-30-33-36-39-42-45(47)48-44-41-38-35-32-29-26-23-20-17-15-13-11-12-14-16-19-22-25-28-31-34-37-40-43-46/h7-8,46H,2-6,9-44H2,1H3
InChIKeyWSDRSZLQXXRFRL-UHFFFAOYSA-N
MW677.20 g/mol
LogP15.31
Rot. Bonds42

About 25-hydroxypentacosyl icos-13-enoate

25-hydroxypentacosyl icos-13-enoate (PubChem CID 166097569) has the molecular formula C45H88O3 and a molecular weight of 677.20 g/mol. Its IUPAC name is 25-hydroxypentacosyl icos-13-enoate.

Molecular Properties

Compound Name25-hydroxypentacosyl icos-13-enoate
PubChem CID166097569
Molecular FormulaC45H88O3
Molecular Weight677.20 g/mol
Exact Mass676.67
IUPAC Name25-hydroxypentacosyl icos-13-enoate
SMILESCCCCCCC=CCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCO
InChIInChI=1S/C45H88O3/c1-2-3-4-5-6-7-8-9-10-18-21-24-27-30-33-36-39-42-45(47)48-44-41-38-35-32-29-26-23-20-17-15-13-11-12-14-16-19-22-25-28-31-34-37-40-43-46/h7-8,46H,2-6,9-44H2,1H3
InChIKeyWSDRSZLQXXRFRL-UHFFFAOYSA-N
XLogP15.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds42
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.20
LogP ≤ 515.31
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
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
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 25-hydroxypentacosyl icos-13-enoate?
The IUPAC name of 25-hydroxypentacosyl icos-13-enoate (CID 166097569) is 25-hydroxypentacosyl icos-13-enoate.
What is the SMILES notation for 25-hydroxypentacosyl icos-13-enoate?
The canonical SMILES for 25-hydroxypentacosyl icos-13-enoate is CCCCCCC=CCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCO.
What is the InChIKey of 25-hydroxypentacosyl icos-13-enoate?
The InChIKey is WSDRSZLQXXRFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H88O3/c1-2-3-4-5-6-7-8-9-10-18-21-24-27-30-33-36-39-42-45(47)48-44-41-38-35-32-29-26-23-20-17-15-13-11-12-14-16-19-22-25-28-31-34-37-40-43-46/h7-8,46H,2-6,9-44H2,1H3.
What are the key properties of 25-hydroxypentacosyl icos-13-enoate?
25-hydroxypentacosyl icos-13-enoate has a molecular weight of 677.20 g/mol, XLogP of 15.31, 42 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 25-hydroxypentacosyl icos-13-enoate is sourced from PubChem (CID 166097569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).