2-hydroxy-3-oxo-2-(1,2,3,4-tetrahydroxybutyl)tetradecanoic acid

C18H34O8 — CID 174513218

IUPAC2-hydroxy-3-oxo-2-(1,2,3,4-tetrahydroxybutyl)tetradecanoic acid
SMILESCCCCCCCCCCCC(=O)C(O)(C(=O)O)C(O)C(O)C(O)CO
InChIInChI=1S/C18H34O8/c1-2-3-4-5-6-7-8-9-10-11-14(21)18(26,17(24)25)16(23)15(22)13(20)12-19/h13,15-16,19-20,22-23,26H,2-12H2,1H3,(H,24,25)
InChIKeyIMNTUSXBSZRISO-UHFFFAOYSA-N
MW378.46 g/mol
LogP0.37
Rot. Bonds16

About 2-hydroxy-3-oxo-2-(1,2,3,4-tetrahydroxybutyl)tetradecanoic acid

2-hydroxy-3-oxo-2-(1,2,3,4-tetrahydroxybutyl)tetradecanoic acid (PubChem CID 174513218) has the molecular formula C18H34O8 and a molecular weight of 378.46 g/mol. Its IUPAC name is 2-hydroxy-3-oxo-2-(1,2,3,4-tetrahydroxybutyl)tetradecanoic acid.

Molecular Properties

Compound Name2-hydroxy-3-oxo-2-(1,2,3,4-tetrahydroxybutyl)tetradecanoic acid
PubChem CID174513218
Molecular FormulaC18H34O8
Molecular Weight378.46 g/mol
Exact Mass378.23
IUPAC Name2-hydroxy-3-oxo-2-(1,2,3,4-tetrahydroxybutyl)tetradecanoic acid
SMILESCCCCCCCCCCCC(=O)C(O)(C(=O)O)C(O)C(O)C(O)CO
InChIInChI=1S/C18H34O8/c1-2-3-4-5-6-7-8-9-10-11-14(21)18(26,17(24)25)16(23)15(22)13(20)12-19/h13,15-16,19-20,22-23,26H,2-12H2,1H3,(H,24,25)
InChIKeyIMNTUSXBSZRISO-UHFFFAOYSA-N
XLogP0.37
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.46
LogP ≤ 50.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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

(10R)-10-hydroxy-10-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]icosan-9-one
CID 87516327
(5S)-5-bromo-1,2,3,4,5-pentahydroxyundecan-6-one
CID 174304395
(2R)-2-hydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]tetracosanoic acid
CID 123720065
2-hydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]propanedioic acid
CID 22856678
13-[(1S)-1,2-dihydroxyethyl]-13-hydroxypentacosane-12,14-dione
CID 90924429
15-(1,2-dihydroxyethyl)-15-hydroxyhentriacontane-14,16-dione
CID 54078190
18-[(1S)-1,2-dihydroxyethyl]-18-hydroxypentatriacontane-17,19-dione
CID 90718850
9-[(1S)-1,2-dihydroxyethyl]-9-hydroxyheptadecane-8,10-dione
CID 22880298
19-hydroxy-19-(1-hydroxyethyl)heptatriacontane-18,20-dione
CID 143197278
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;tetradecanoic acid
CID 122611223
octanoic acid;(2R,4S)-pentane-1,2,3,4,5-pentol
CID 86758342
bis(dodecanoic acid);(2R)-2-hydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]icosanamide
CID 158980177

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-oxo-2-(1,2,3,4-tetrahydroxybutyl)tetradecanoic acid?
The IUPAC name of 2-hydroxy-3-oxo-2-(1,2,3,4-tetrahydroxybutyl)tetradecanoic acid (CID 174513218) is 2-hydroxy-3-oxo-2-(1,2,3,4-tetrahydroxybutyl)tetradecanoic acid.
What is the SMILES notation for 2-hydroxy-3-oxo-2-(1,2,3,4-tetrahydroxybutyl)tetradecanoic acid?
The canonical SMILES for 2-hydroxy-3-oxo-2-(1,2,3,4-tetrahydroxybutyl)tetradecanoic acid is CCCCCCCCCCCC(=O)C(O)(C(=O)O)C(O)C(O)C(O)CO.
What is the InChIKey of 2-hydroxy-3-oxo-2-(1,2,3,4-tetrahydroxybutyl)tetradecanoic acid?
The InChIKey is IMNTUSXBSZRISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O8/c1-2-3-4-5-6-7-8-9-10-11-14(21)18(26,17(24)25)16(23)15(22)13(20)12-19/h13,15-16,19-20,22-23,26H,2-12H2,1H3,(H,24,25).
What are the key properties of 2-hydroxy-3-oxo-2-(1,2,3,4-tetrahydroxybutyl)tetradecanoic acid?
2-hydroxy-3-oxo-2-(1,2,3,4-tetrahydroxybutyl)tetradecanoic acid has a molecular weight of 378.46 g/mol, XLogP of 0.37, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-oxo-2-(1,2,3,4-tetrahydroxybutyl)tetradecanoic acid is sourced from PubChem (CID 174513218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).