4-hydroxyicos-3-enoic acid

C20H38O3 — CID 88697964

IUPAC4-hydroxyicos-3-enoic acid
SMILESCCCCCCCCCCCCCCCCC(O)=CCC(=O)O
InChIInChI=1S/C20H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(21)17-18-20(22)23/h17,21H,2-16,18H2,1H3,(H,22,23)
InChIKeyRMXGBYMIDPSURW-UHFFFAOYSA-N
MW326.52 g/mol
LogP6.77
Rot. Bonds17

About 4-hydroxyicos-3-enoic acid

4-hydroxyicos-3-enoic acid (PubChem CID 88697964) has the molecular formula C20H38O3 and a molecular weight of 326.52 g/mol. Its IUPAC name is 4-hydroxyicos-3-enoic acid.

Molecular Properties

Compound Name4-hydroxyicos-3-enoic acid
PubChem CID88697964
Molecular FormulaC20H38O3
Molecular Weight326.52 g/mol
Exact Mass326.28
IUPAC Name4-hydroxyicos-3-enoic acid
SMILESCCCCCCCCCCCCCCCCC(O)=CCC(=O)O
InChIInChI=1S/C20H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(21)17-18-20(22)23/h17,21H,2-16,18H2,1H3,(H,22,23)
InChIKeyRMXGBYMIDPSURW-UHFFFAOYSA-N
XLogP6.77
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.52
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-hydroxynon-3-enoic acid
CID 74031263
2-octylpent-2-enedioic acid
CID 78151404
octatriacont-11-en-12-ol
CID 156905019
hexatriacont-17-en-18-ol
CID 173290872
(1,3,5,7,9-13C5)hexadecanoic acid
CID 71309479
docosanoic acid;bis(tetracosanoic acid)
CID 161141504
hexatriacontanoic acid
CID 87094359
tetradecanoic acid
CID 88995416
henicosane;tricosanoic acid
CID 175935357
decanoic acid;tetradecanoic acid
CID 87611521
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024
decanoic acid;bis(dodecanoic acid)
CID 88765096

Frequently Asked Questions

What is the IUPAC name of 4-hydroxyicos-3-enoic acid?
The IUPAC name of 4-hydroxyicos-3-enoic acid (CID 88697964) is 4-hydroxyicos-3-enoic acid.
What is the SMILES notation for 4-hydroxyicos-3-enoic acid?
The canonical SMILES for 4-hydroxyicos-3-enoic acid is CCCCCCCCCCCCCCCCC(O)=CCC(=O)O.
What is the InChIKey of 4-hydroxyicos-3-enoic acid?
The InChIKey is RMXGBYMIDPSURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(21)17-18-20(22)23/h17,21H,2-16,18H2,1H3,(H,22,23).
What are the key properties of 4-hydroxyicos-3-enoic acid?
4-hydroxyicos-3-enoic acid has a molecular weight of 326.52 g/mol, XLogP of 6.77, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxyicos-3-enoic acid is sourced from PubChem (CID 88697964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).