2,3-dihexyl-2-hydroxybutanedioic acid

C16H30O5 — CID 22274742

IUPAC2,3-dihexyl-2-hydroxybutanedioic acid
SMILESCCCCCCC(C(=O)O)C(O)(CCCCCC)C(=O)O
InChIInChI=1S/C16H30O5/c1-3-5-7-9-11-13(14(17)18)16(21,15(19)20)12-10-8-6-4-2/h13,21H,3-12H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyXBHGONMLWHFBPU-UHFFFAOYSA-N
MW302.41 g/mol
LogP3.44
Rot. Bonds13

About 2,3-dihexyl-2-hydroxybutanedioic acid

2,3-dihexyl-2-hydroxybutanedioic acid (PubChem CID 22274742) has the molecular formula C16H30O5 and a molecular weight of 302.41 g/mol. Its IUPAC name is 2,3-dihexyl-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name2,3-dihexyl-2-hydroxybutanedioic acid
PubChem CID22274742
Molecular FormulaC16H30O5
Molecular Weight302.41 g/mol
Exact Mass302.21
IUPAC Name2,3-dihexyl-2-hydroxybutanedioic acid
SMILESCCCCCCC(C(=O)O)C(O)(CCCCCC)C(=O)O
InChIInChI=1S/C16H30O5/c1-3-5-7-9-11-13(14(17)18)16(21,15(19)20)12-10-8-6-4-2/h13,21H,3-12H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyXBHGONMLWHFBPU-UHFFFAOYSA-N
XLogP3.44
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-2,3-dioctylbutanedioic acid
CID 22376992
2,3-dibutyl-2-hydroxybutanedioic acid
CID 18463835
2-ethyl-2-hydroxy-3-tridecylbutanedioic acid
CID 151671490
2-hydroxyhenicosane-1,2,3-tricarboxylic acid
CID 54574275
2-hexadecyl-2,3-dihydroxybutanedioic acid
CID 139894675
2-hydroxy-2-(2-methoxy-2-oxoethyl)-3-tridecylbutanedioic acid
CID 171342773
2-hydroxy-2,3-bis(4-methylpentyl)butanedioic acid
CID 22274740
2-hydroxy-2-propan-2-yloctadecanoic acid
CID 88541048
2,2-dichloro-3-tetradecylbutanedioic acid
CID 88834391
2-(1,2-dihydroxypropan-2-yl)hexadecanoic acid
CID 137365006
2,3-dihydroxy-2-[(Z)-nonadec-9-enyl]butanedioic acid
CID 141495778
azane;2,3-didodecyl-2-sulfobutanedioic acid
CID 173066079

Frequently Asked Questions

What is the IUPAC name of 2,3-dihexyl-2-hydroxybutanedioic acid?
The IUPAC name of 2,3-dihexyl-2-hydroxybutanedioic acid (CID 22274742) is 2,3-dihexyl-2-hydroxybutanedioic acid.
What is the SMILES notation for 2,3-dihexyl-2-hydroxybutanedioic acid?
The canonical SMILES for 2,3-dihexyl-2-hydroxybutanedioic acid is CCCCCCC(C(=O)O)C(O)(CCCCCC)C(=O)O.
What is the InChIKey of 2,3-dihexyl-2-hydroxybutanedioic acid?
The InChIKey is XBHGONMLWHFBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O5/c1-3-5-7-9-11-13(14(17)18)16(21,15(19)20)12-10-8-6-4-2/h13,21H,3-12H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2,3-dihexyl-2-hydroxybutanedioic acid?
2,3-dihexyl-2-hydroxybutanedioic acid has a molecular weight of 302.41 g/mol, XLogP of 3.44, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihexyl-2-hydroxybutanedioic acid is sourced from PubChem (CID 22274742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).