16-hydroxytriaconta-18,21-dienoic acid

C30H56O3 — CID 169276960

IUPAC16-hydroxytriaconta-18,21-dienoic acid
SMILESCCCCCCCCC=CCC=CCC(O)CCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C30H56O3/c1-2-3-4-5-6-7-8-11-14-17-20-23-26-29(31)27-24-21-18-15-12-9-10-13-16-19-22-25-28-30(32)33/h11,14,20,23,29,31H,2-10,12-13,15-19,21-22,24-28H2,1H3,(H,32,33)
InChIKeyISNVDZGFOKLKAE-UHFFFAOYSA-N
MW464.78 g/mol
LogP9.54
Rot. Bonds26

About 16-hydroxytriaconta-18,21-dienoic acid

16-hydroxytriaconta-18,21-dienoic acid (PubChem CID 169276960) has the molecular formula C30H56O3 and a molecular weight of 464.78 g/mol. Its IUPAC name is 16-hydroxytriaconta-18,21-dienoic acid.

Molecular Properties

Compound Name16-hydroxytriaconta-18,21-dienoic acid
PubChem CID169276960
Molecular FormulaC30H56O3
Molecular Weight464.78 g/mol
Exact Mass464.42
IUPAC Name16-hydroxytriaconta-18,21-dienoic acid
SMILESCCCCCCCCC=CCC=CCC(O)CCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C30H56O3/c1-2-3-4-5-6-7-8-11-14-17-20-23-26-29(31)27-24-21-18-15-12-9-10-13-16-19-22-25-28-30(32)33/h11,14,20,23,29,31H,2-10,12-13,15-19,21-22,24-28H2,1H3,(H,32,33)
InChIKeyISNVDZGFOKLKAE-UHFFFAOYSA-N
XLogP9.54
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.78
LogP ≤ 59.54
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'}

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Related Compounds

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CID 169277174
17-hydroxytriaconta-19,22-dienoic acid
CID 169277268
11-hydroxynonacosa-13,16-dienoic acid
CID 169276815
10-hydroxytetracosa-12,15-dienoic acid
CID 169276974
10-hydroxytricosa-12,15-dienoic acid
CID 169277481
(Z)-7-hydroxyoctadec-9-enoic acid
CID 101326222
(Z)-12-hydroxyoctadec-9-enoic acid
CID 5282942
12-hydroxyicos-14-enoic acid
CID 169277255
12-hydroxyhenicos-14-enoic acid
CID 169277303
(Z,12R)-12-hydroxyoctadec-9-enoic acid;silver
CID 174840171
CID 131874957
CID 131874957
CID 175884069
CID 175884069

Frequently Asked Questions

What is the IUPAC name of 16-hydroxytriaconta-18,21-dienoic acid?
The IUPAC name of 16-hydroxytriaconta-18,21-dienoic acid (CID 169276960) is 16-hydroxytriaconta-18,21-dienoic acid.
What is the SMILES notation for 16-hydroxytriaconta-18,21-dienoic acid?
The canonical SMILES for 16-hydroxytriaconta-18,21-dienoic acid is CCCCCCCCC=CCC=CCC(O)CCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 16-hydroxytriaconta-18,21-dienoic acid?
The InChIKey is ISNVDZGFOKLKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56O3/c1-2-3-4-5-6-7-8-11-14-17-20-23-26-29(31)27-24-21-18-15-12-9-10-13-16-19-22-25-28-30(32)33/h11,14,20,23,29,31H,2-10,12-13,15-19,21-22,24-28H2,1H3,(H,32,33).
What are the key properties of 16-hydroxytriaconta-18,21-dienoic acid?
16-hydroxytriaconta-18,21-dienoic acid has a molecular weight of 464.78 g/mol, XLogP of 9.54, 26 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16-hydroxytriaconta-18,21-dienoic acid is sourced from PubChem (CID 169276960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).