3-hexanoyl-2-hydroxyheptadecane-1,2,3-tricarboxylic acid

C26H46O8 — CID 88541516

IUPAC3-hexanoyl-2-hydroxyheptadecane-1,2,3-tricarboxylic acid
SMILESCCCCCCCCCCCCCCC(C(=O)O)(C(=O)CCCCC)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C26H46O8/c1-3-5-7-8-9-10-11-12-13-14-15-17-19-25(23(30)31,21(27)18-16-6-4-2)26(34,24(32)33)20-22(28)29/h34H,3-20H2,1-2H3,(H,28,29)(H,30,31)(H,32,33)
InChIKeyFKSXIKFUXGFJNQ-UHFFFAOYSA-N
MW486.65 g/mol
LogP5.59
Rot. Bonds23

About 3-hexanoyl-2-hydroxyheptadecane-1,2,3-tricarboxylic acid

3-hexanoyl-2-hydroxyheptadecane-1,2,3-tricarboxylic acid (PubChem CID 88541516) has the molecular formula C26H46O8 and a molecular weight of 486.65 g/mol. Its IUPAC name is 3-hexanoyl-2-hydroxyheptadecane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name3-hexanoyl-2-hydroxyheptadecane-1,2,3-tricarboxylic acid
PubChem CID88541516
Molecular FormulaC26H46O8
Molecular Weight486.65 g/mol
Exact Mass486.32
IUPAC Name3-hexanoyl-2-hydroxyheptadecane-1,2,3-tricarboxylic acid
SMILESCCCCCCCCCCCCCCC(C(=O)O)(C(=O)CCCCC)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C26H46O8/c1-3-5-7-8-9-10-11-12-13-14-15-17-19-25(23(30)31,21(27)18-16-6-4-2)26(34,24(32)33)20-22(28)29/h34H,3-20H2,1-2H3,(H,28,29)(H,30,31)(H,32,33)
InChIKeyFKSXIKFUXGFJNQ-UHFFFAOYSA-N
XLogP5.59
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.65
LogP ≤ 55.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

2-hydroxy-3-pentyldodecane-1,2,3-tricarboxylic acid
CID 87241383
2-hydroxy-2-tetradecanoylbutanedioic acid
CID 19930694
2-hydroxy-2-icosylbutanedioic acid
CID 18762279
2,3-dihexyl-2,3-dihydroxybutanedioic acid
CID 18506288
2,3-dihydroxy-2,3-dioctadecylbutanedioic acid
CID 87193003
calcium;hydride;2-hydroxy-2-methyl-3-oxoicosanoic acid
CID 173104352
2,2-di(tetradecanoyl)butanedioic acid
CID 175497379
18-butanoyl-20-heptadecyl-19-hydroxyheptatriacontane-17,18,19-tricarboxylic acid
CID 88541389
16-butanoyl-17-hydroxy-18-pentadecyltritriacontane-15,16,17-tricarboxylic acid
CID 88541051
2-hydroxypropane-1,2,3-tricarboxylic acid;octanoic acid
CID 161458349
3,3-diamino-4-oxononadecanoic acid
CID 118609165
3-(2,3-dihydroxypropyl)-2-hydroxyhenicosane-1,2,3-tricarboxylic acid
CID 87187841

Frequently Asked Questions

What is the IUPAC name of 3-hexanoyl-2-hydroxyheptadecane-1,2,3-tricarboxylic acid?
The IUPAC name of 3-hexanoyl-2-hydroxyheptadecane-1,2,3-tricarboxylic acid (CID 88541516) is 3-hexanoyl-2-hydroxyheptadecane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 3-hexanoyl-2-hydroxyheptadecane-1,2,3-tricarboxylic acid?
The canonical SMILES for 3-hexanoyl-2-hydroxyheptadecane-1,2,3-tricarboxylic acid is CCCCCCCCCCCCCCC(C(=O)O)(C(=O)CCCCC)C(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 3-hexanoyl-2-hydroxyheptadecane-1,2,3-tricarboxylic acid?
The InChIKey is FKSXIKFUXGFJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O8/c1-3-5-7-8-9-10-11-12-13-14-15-17-19-25(23(30)31,21(27)18-16-6-4-2)26(34,24(32)33)20-22(28)29/h34H,3-20H2,1-2H3,(H,28,29)(H,30,31)(H,32,33).
What are the key properties of 3-hexanoyl-2-hydroxyheptadecane-1,2,3-tricarboxylic acid?
3-hexanoyl-2-hydroxyheptadecane-1,2,3-tricarboxylic acid has a molecular weight of 486.65 g/mol, XLogP of 5.59, 23 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexanoyl-2-hydroxyheptadecane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 88541516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).