22-hydroxydocos-9-enyl 3-hydroxypropanoate

C25H48O4 — CID 163192331

IUPAC22-hydroxydocos-9-enyl 3-hydroxypropanoate
SMILESO=C(CCO)OCCCCCCCCC=CCCCCCCCCCCCCO
InChIInChI=1S/C25H48O4/c26-22-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-24-29-25(28)21-23-27/h4,6,26-27H,1-3,5,7-24H2
InChIKeySYZQZPFYVZWHRX-UHFFFAOYSA-N
MW412.66 g/mol
LogP6.48
Rot. Bonds23

About 22-hydroxydocos-9-enyl 3-hydroxypropanoate

22-hydroxydocos-9-enyl 3-hydroxypropanoate (PubChem CID 163192331) has the molecular formula C25H48O4 and a molecular weight of 412.66 g/mol. Its IUPAC name is 22-hydroxydocos-9-enyl 3-hydroxypropanoate.

Molecular Properties

Compound Name22-hydroxydocos-9-enyl 3-hydroxypropanoate
PubChem CID163192331
Molecular FormulaC25H48O4
Molecular Weight412.66 g/mol
Exact Mass412.36
IUPAC Name22-hydroxydocos-9-enyl 3-hydroxypropanoate
SMILESO=C(CCO)OCCCCCCCCC=CCCCCCCCCCCCCO
InChIInChI=1S/C25H48O4/c26-22-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-24-29-25(28)21-23-27/h4,6,26-27H,1-3,5,7-24H2
InChIKeySYZQZPFYVZWHRX-UHFFFAOYSA-N
XLogP6.48
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

[(Z)-22-hydroxydocos-9-enyl] 3-hydroxypropanoate
CID 101066704
[(9Z,17Z)-24-(3-hydroxypropanoyloxy)tetracosa-9,17-dienyl] 3-hydroxypropanoate
CID 5471233
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
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

Frequently Asked Questions

What is the IUPAC name of 22-hydroxydocos-9-enyl 3-hydroxypropanoate?
The IUPAC name of 22-hydroxydocos-9-enyl 3-hydroxypropanoate (CID 163192331) is 22-hydroxydocos-9-enyl 3-hydroxypropanoate.
What is the SMILES notation for 22-hydroxydocos-9-enyl 3-hydroxypropanoate?
The canonical SMILES for 22-hydroxydocos-9-enyl 3-hydroxypropanoate is O=C(CCO)OCCCCCCCCC=CCCCCCCCCCCCCO.
What is the InChIKey of 22-hydroxydocos-9-enyl 3-hydroxypropanoate?
The InChIKey is SYZQZPFYVZWHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O4/c26-22-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-24-29-25(28)21-23-27/h4,6,26-27H,1-3,5,7-24H2.
What are the key properties of 22-hydroxydocos-9-enyl 3-hydroxypropanoate?
22-hydroxydocos-9-enyl 3-hydroxypropanoate has a molecular weight of 412.66 g/mol, XLogP of 6.48, 23 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 22-hydroxydocos-9-enyl 3-hydroxypropanoate is sourced from PubChem (CID 163192331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).