11-hydroxynonacosa-13,16-dienoic acid

C29H54O3 — CID 169276815

IUPAC11-hydroxynonacosa-13,16-dienoic acid
SMILESCCCCCCCCCCCCC=CCC=CCC(O)CCCCCCCCCC(=O)O
InChIInChI=1S/C29H54O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-25-28(30)26-23-20-17-15-18-21-24-27-29(31)32/h13-14,19,22,28,30H,2-12,15-18,20-21,23-27H2,1H3,(H,31,32)
InChIKeyHZVMTSAFOFSCBQ-UHFFFAOYSA-N
MW450.75 g/mol
LogP9.15
Rot. Bonds25

About 11-hydroxynonacosa-13,16-dienoic acid

11-hydroxynonacosa-13,16-dienoic acid (PubChem CID 169276815) has the molecular formula C29H54O3 and a molecular weight of 450.75 g/mol. Its IUPAC name is 11-hydroxynonacosa-13,16-dienoic acid.

Molecular Properties

Compound Name11-hydroxynonacosa-13,16-dienoic acid
PubChem CID169276815
Molecular FormulaC29H54O3
Molecular Weight450.75 g/mol
Exact Mass450.41
IUPAC Name11-hydroxynonacosa-13,16-dienoic acid
SMILESCCCCCCCCCCCCC=CCC=CCC(O)CCCCCCCCCC(=O)O
InChIInChI=1S/C29H54O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-25-28(30)26-23-20-17-15-18-21-24-27-29(31)32/h13-14,19,22,28,30H,2-12,15-18,20-21,23-27H2,1H3,(H,31,32)
InChIKeyHZVMTSAFOFSCBQ-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'}

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Related Compounds

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
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 11-hydroxynonacosa-13,16-dienoic acid?
The IUPAC name of 11-hydroxynonacosa-13,16-dienoic acid (CID 169276815) is 11-hydroxynonacosa-13,16-dienoic acid.
What is the SMILES notation for 11-hydroxynonacosa-13,16-dienoic acid?
The canonical SMILES for 11-hydroxynonacosa-13,16-dienoic acid is CCCCCCCCCCCCC=CCC=CCC(O)CCCCCCCCCC(=O)O.
What is the InChIKey of 11-hydroxynonacosa-13,16-dienoic acid?
The InChIKey is HZVMTSAFOFSCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-25-28(30)26-23-20-17-15-18-21-24-27-29(31)32/h13-14,19,22,28,30H,2-12,15-18,20-21,23-27H2,1H3,(H,31,32).
What are the key properties of 11-hydroxynonacosa-13,16-dienoic acid?
11-hydroxynonacosa-13,16-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 11-hydroxynonacosa-13,16-dienoic acid is sourced from PubChem (CID 169276815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).