22-hydroxynonacosa-24,27-dienoic acid

C29H54O3 — CID 169277076

IUPAC22-hydroxynonacosa-24,27-dienoic acid
SMILESCC=CCC=CCC(O)CCCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C29H54O3/c1-2-3-4-19-22-25-28(30)26-23-20-17-15-13-11-9-7-5-6-8-10-12-14-16-18-21-24-27-29(31)32/h2-3,19,22,28,30H,4-18,20-21,23-27H2,1H3,(H,31,32)
InChIKeyUBMUPQYRGKMTKW-UHFFFAOYSA-N
MW450.75 g/mol
LogP9.15
Rot. Bonds25

About 22-hydroxynonacosa-24,27-dienoic acid

22-hydroxynonacosa-24,27-dienoic acid (PubChem CID 169277076) has the molecular formula C29H54O3 and a molecular weight of 450.75 g/mol. Its IUPAC name is 22-hydroxynonacosa-24,27-dienoic acid.

Molecular Properties

Compound Name22-hydroxynonacosa-24,27-dienoic acid
PubChem CID169277076
Molecular FormulaC29H54O3
Molecular Weight450.75 g/mol
Exact Mass450.41
IUPAC Name22-hydroxynonacosa-24,27-dienoic acid
SMILESCC=CCC=CCC(O)CCCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C29H54O3/c1-2-3-4-19-22-25-28(30)26-23-20-17-15-13-11-9-7-5-6-8-10-12-14-16-18-21-24-27-29(31)32/h2-3,19,22,28,30H,4-18,20-21,23-27H2,1H3,(H,31,32)
InChIKeyUBMUPQYRGKMTKW-UHFFFAOYSA-N
XLogP9.15
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.75
LogP ≤ 59.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 22-hydroxynonacosa-24,27-dienoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

19-hydroxytricos-21-enoic acid
CID 169277159
15-hydroxynonacosa-17,20-dienoic acid
CID 169277174
16-hydroxytriaconta-18,21-dienoic acid
CID 169276960
17-hydroxytriaconta-19,22-dienoic acid
CID 169277268
10-hydroxytetracosa-12,15-dienoic acid
CID 169276974
11-hydroxynonacosa-13,16-dienoic acid
CID 169276815
10-hydroxytricosa-12,15-dienoic acid
CID 169277481
12-hydroxyheptadec-14-enoic acid
CID 169277009
17-hydroxydocos-19-enoic acid
CID 169277016
(12R,31R)-12,31-dihydroxydotetraconta-9,33-dienedioic acid
CID 54536675
11-hydroxyheptadec-13-enoic acid
CID 169277331
(Z)-7-hydroxyoctadec-9-enoic acid
CID 101326222

Frequently Asked Questions

What is the IUPAC name of 22-hydroxynonacosa-24,27-dienoic acid?
The IUPAC name of 22-hydroxynonacosa-24,27-dienoic acid (CID 169277076) is 22-hydroxynonacosa-24,27-dienoic acid.
What is the SMILES notation for 22-hydroxynonacosa-24,27-dienoic acid?
The canonical SMILES for 22-hydroxynonacosa-24,27-dienoic acid is CC=CCC=CCC(O)CCCCCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 22-hydroxynonacosa-24,27-dienoic acid?
The InChIKey is UBMUPQYRGKMTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54O3/c1-2-3-4-19-22-25-28(30)26-23-20-17-15-13-11-9-7-5-6-8-10-12-14-16-18-21-24-27-29(31)32/h2-3,19,22,28,30H,4-18,20-21,23-27H2,1H3,(H,31,32).
What are the key properties of 22-hydroxynonacosa-24,27-dienoic acid?
22-hydroxynonacosa-24,27-dienoic acid has a molecular weight of 450.75 g/mol, XLogP of 9.15, 25 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 22-hydroxynonacosa-24,27-dienoic acid is sourced from PubChem (CID 169277076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).