2-hexyl-5-hydroxy-3-oxohexadecanoic acid

C22H42O4 — CID 18546941

IUPAC2-hexyl-5-hydroxy-3-oxohexadecanoic acid
SMILESCCCCCCCCCCCC(O)CC(=O)C(CCCCCC)C(=O)O
InChIInChI=1S/C22H42O4/c1-3-5-7-9-10-11-12-13-14-16-19(23)18-21(24)20(22(25)26)17-15-8-6-4-2/h19-20,23H,3-18H2,1-2H3,(H,25,26)
InChIKeyFMFTWGGKUJLJQF-UHFFFAOYSA-N
MW370.57 g/mol
LogP5.90
Rot. Bonds19

About 2-hexyl-5-hydroxy-3-oxohexadecanoic acid

2-hexyl-5-hydroxy-3-oxohexadecanoic acid (PubChem CID 18546941) has the molecular formula C22H42O4 and a molecular weight of 370.57 g/mol. Its IUPAC name is 2-hexyl-5-hydroxy-3-oxohexadecanoic acid.

Molecular Properties

Compound Name2-hexyl-5-hydroxy-3-oxohexadecanoic acid
PubChem CID18546941
Molecular FormulaC22H42O4
Molecular Weight370.57 g/mol
Exact Mass370.31
IUPAC Name2-hexyl-5-hydroxy-3-oxohexadecanoic acid
SMILESCCCCCCCCCCCC(O)CC(=O)C(CCCCCC)C(=O)O
InChIInChI=1S/C22H42O4/c1-3-5-7-9-10-11-12-13-14-16-19(23)18-21(24)20(22(25)26)17-15-8-6-4-2/h19-20,23H,3-18H2,1-2H3,(H,25,26)
InChIKeyFMFTWGGKUJLJQF-UHFFFAOYSA-N
XLogP5.90
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.57
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-hydroxyoctadecanoic acid
CID 158545826
3-hydroxytetracosanoic acid
CID 5312781
10,13-dihydroxy-12-oxooctadecanoic acid
CID 91031479
2-nonacosylpropanedioic acid
CID 19851286
2-octylpropanedioic acid
CID 12972
2-icosylpropanedioic acid
CID 11582738
(2S)-2-octyl-3-oxododecanoic acid
CID 154046678
2-octanoylhexadecanoic acid
CID 159011592
3-oxo-2-tetradecylheptadecanoic acid
CID 54574565
3-hydroxyoctanoic acid
CID 159718411
magnesium;2-decylpropanedioic acid;hydride
CID 174968780
calcium;2-dodecylpropanedioic acid;hydride
CID 174967778

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-5-hydroxy-3-oxohexadecanoic acid?
The IUPAC name of 2-hexyl-5-hydroxy-3-oxohexadecanoic acid (CID 18546941) is 2-hexyl-5-hydroxy-3-oxohexadecanoic acid.
What is the SMILES notation for 2-hexyl-5-hydroxy-3-oxohexadecanoic acid?
The canonical SMILES for 2-hexyl-5-hydroxy-3-oxohexadecanoic acid is CCCCCCCCCCCC(O)CC(=O)C(CCCCCC)C(=O)O.
What is the InChIKey of 2-hexyl-5-hydroxy-3-oxohexadecanoic acid?
The InChIKey is FMFTWGGKUJLJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O4/c1-3-5-7-9-10-11-12-13-14-16-19(23)18-21(24)20(22(25)26)17-15-8-6-4-2/h19-20,23H,3-18H2,1-2H3,(H,25,26).
What are the key properties of 2-hexyl-5-hydroxy-3-oxohexadecanoic acid?
2-hexyl-5-hydroxy-3-oxohexadecanoic acid has a molecular weight of 370.57 g/mol, XLogP of 5.90, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-5-hydroxy-3-oxohexadecanoic acid is sourced from PubChem (CID 18546941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).