26-hydroxyhexacosyl tetradec-9-enoate

C40H78O3 — CID 174214708

IUPAC26-hydroxyhexacosyl tetradec-9-enoate
SMILESCCCCC=CCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCO
InChIInChI=1S/C40H78O3/c1-2-3-4-5-6-7-22-25-28-31-34-37-40(42)43-39-36-33-30-27-24-21-19-17-15-13-11-9-8-10-12-14-16-18-20-23-26-29-32-35-38-41/h5-6,41H,2-4,7-39H2,1H3
InChIKeyDIQKZXWSEYCFDJ-UHFFFAOYSA-N
MW607.06 g/mol
LogP13.36
Rot. Bonds37

About 26-hydroxyhexacosyl tetradec-9-enoate

26-hydroxyhexacosyl tetradec-9-enoate (PubChem CID 174214708) has the molecular formula C40H78O3 and a molecular weight of 607.06 g/mol. Its IUPAC name is 26-hydroxyhexacosyl tetradec-9-enoate.

Molecular Properties

Compound Name26-hydroxyhexacosyl tetradec-9-enoate
PubChem CID174214708
Molecular FormulaC40H78O3
Molecular Weight607.06 g/mol
Exact Mass606.60
IUPAC Name26-hydroxyhexacosyl tetradec-9-enoate
SMILESCCCCC=CCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCO
InChIInChI=1S/C40H78O3/c1-2-3-4-5-6-7-22-25-28-31-34-37-40(42)43-39-36-33-30-27-24-21-19-17-15-13-11-9-8-10-12-14-16-18-20-23-26-29-32-35-38-41/h5-6,41H,2-4,7-39H2,1H3
InChIKeyDIQKZXWSEYCFDJ-UHFFFAOYSA-N
XLogP13.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds37
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.06
LogP ≤ 513.36
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

13-hydroxytridecyl tetradec-9-enoate
CID 174214933
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
13-hydroxytridecyl tetracos-15-enoate
CID 166098217
29-hydroxynonacosyl (Z)-octadec-9-enoate
CID 166098493
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 26-hydroxyhexacosyl tetradec-9-enoate?
The IUPAC name of 26-hydroxyhexacosyl tetradec-9-enoate (CID 174214708) is 26-hydroxyhexacosyl tetradec-9-enoate.
What is the SMILES notation for 26-hydroxyhexacosyl tetradec-9-enoate?
The canonical SMILES for 26-hydroxyhexacosyl tetradec-9-enoate is CCCCC=CCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCO.
What is the InChIKey of 26-hydroxyhexacosyl tetradec-9-enoate?
The InChIKey is DIQKZXWSEYCFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H78O3/c1-2-3-4-5-6-7-22-25-28-31-34-37-40(42)43-39-36-33-30-27-24-21-19-17-15-13-11-9-8-10-12-14-16-18-20-23-26-29-32-35-38-41/h5-6,41H,2-4,7-39H2,1H3.
What are the key properties of 26-hydroxyhexacosyl tetradec-9-enoate?
26-hydroxyhexacosyl tetradec-9-enoate has a molecular weight of 607.06 g/mol, XLogP of 13.36, 37 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 26-hydroxyhexacosyl tetradec-9-enoate is sourced from PubChem (CID 174214708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).