2,3-dihexyl-2,3-dihydroxybutanedioic acid

C16H30O6 — CID 18506288

IUPAC2,3-dihexyl-2,3-dihydroxybutanedioic acid
SMILESCCCCCCC(O)(C(=O)O)C(O)(CCCCCC)C(=O)O
InChIInChI=1S/C16H30O6/c1-3-5-7-9-11-15(21,13(17)18)16(22,14(19)20)12-10-8-6-4-2/h21-22H,3-12H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyLUVSZKNQKSCFQD-UHFFFAOYSA-N
MW318.41 g/mol
LogP2.56
Rot. Bonds13

About 2,3-dihexyl-2,3-dihydroxybutanedioic acid

2,3-dihexyl-2,3-dihydroxybutanedioic acid (PubChem CID 18506288) has the molecular formula C16H30O6 and a molecular weight of 318.41 g/mol. Its IUPAC name is 2,3-dihexyl-2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name2,3-dihexyl-2,3-dihydroxybutanedioic acid
PubChem CID18506288
Molecular FormulaC16H30O6
Molecular Weight318.41 g/mol
Exact Mass318.20
IUPAC Name2,3-dihexyl-2,3-dihydroxybutanedioic acid
SMILESCCCCCCC(O)(C(=O)O)C(O)(CCCCCC)C(=O)O
InChIInChI=1S/C16H30O6/c1-3-5-7-9-11-15(21,13(17)18)16(22,14(19)20)12-10-8-6-4-2/h21-22H,3-12H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyLUVSZKNQKSCFQD-UHFFFAOYSA-N
XLogP2.56
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydroxy-2,3-dioctadecylbutanedioic acid
CID 87193003
2-hexyl-2,3-dihydroxy-3-methylbutanedioic acid
CID 177472365
(2S)-2-hydroxy-2-(trifluoromethyl)heptanoic acid
CID 139819662
2-hydroxy-2-methylheptadecanoic acid
CID 19591844
(2R)-2-hydroxy-2-methyloctadecanoic acid
CID 172684339
2-hydroxy-2-pentyloctanoic acid
CID 18462834
(2R)-2-dodecyl-2-hydroxytricosanoic acid
CID 163058779
2-hydroxy-3-pentyldodecane-1,2,3-tricarboxylic acid
CID 87241383
2,2-dihydroxyoctadecanoic acid;zinc
CID 159899986
2,9-dihexyl-2,9-dioctyldecanedioic acid
CID 172763339
2-hydroxy-2-pentylheptanoic acid
CID 18462857
2-dodecyl-2-octyltetradecanoic acid
CID 24889792

Frequently Asked Questions

What is the IUPAC name of 2,3-dihexyl-2,3-dihydroxybutanedioic acid?
The IUPAC name of 2,3-dihexyl-2,3-dihydroxybutanedioic acid (CID 18506288) is 2,3-dihexyl-2,3-dihydroxybutanedioic acid.
What is the SMILES notation for 2,3-dihexyl-2,3-dihydroxybutanedioic acid?
The canonical SMILES for 2,3-dihexyl-2,3-dihydroxybutanedioic acid is CCCCCCC(O)(C(=O)O)C(O)(CCCCCC)C(=O)O.
What is the InChIKey of 2,3-dihexyl-2,3-dihydroxybutanedioic acid?
The InChIKey is LUVSZKNQKSCFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O6/c1-3-5-7-9-11-15(21,13(17)18)16(22,14(19)20)12-10-8-6-4-2/h21-22H,3-12H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2,3-dihexyl-2,3-dihydroxybutanedioic acid?
2,3-dihexyl-2,3-dihydroxybutanedioic acid has a molecular weight of 318.41 g/mol, XLogP of 2.56, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihexyl-2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 18506288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).