2,3-bis(2-butyloctyl)-2-hydroxybutanedioic acid

C28H54O5 — CID 23501955

IUPAC2,3-bis(2-butyloctyl)-2-hydroxybutanedioic acid
SMILESCCCCCCC(CCCC)CC(C(=O)O)C(O)(CC(CCCC)CCCCCC)C(=O)O
InChIInChI=1S/C28H54O5/c1-5-9-13-15-19-23(17-11-7-3)21-25(26(29)30)28(33,27(31)32)22-24(18-12-8-4)20-16-14-10-6-2/h23-25,33H,5-22H2,1-4H3,(H,29,30)(H,31,32)
InChIKeyJORFSOHEGZUWAS-UHFFFAOYSA-N
MW470.74 g/mol
LogP7.84
Rot. Bonds23

About 2,3-bis(2-butyloctyl)-2-hydroxybutanedioic acid

2,3-bis(2-butyloctyl)-2-hydroxybutanedioic acid (PubChem CID 23501955) has the molecular formula C28H54O5 and a molecular weight of 470.74 g/mol. Its IUPAC name is 2,3-bis(2-butyloctyl)-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name2,3-bis(2-butyloctyl)-2-hydroxybutanedioic acid
PubChem CID23501955
Molecular FormulaC28H54O5
Molecular Weight470.74 g/mol
Exact Mass470.40
IUPAC Name2,3-bis(2-butyloctyl)-2-hydroxybutanedioic acid
SMILESCCCCCCC(CCCC)CC(C(=O)O)C(O)(CC(CCCC)CCCCCC)C(=O)O
InChIInChI=1S/C28H54O5/c1-5-9-13-15-19-23(17-11-7-3)21-25(26(29)30)28(33,27(31)32)22-24(18-12-8-4)20-16-14-10-6-2/h23-25,33H,5-22H2,1-4H3,(H,29,30)(H,31,32)
InChIKeyJORFSOHEGZUWAS-UHFFFAOYSA-N
XLogP7.84
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.74
LogP ≤ 57.84
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-ethyl-2-hydroxy-3-tridecylbutanedioic acid
CID 151671490
2-(2-butyltetradecyl)propanedioic acid
CID 174968707
2-hydroxy-2,3-dioctylbutanedioic acid
CID 22376992
2,3-dihexyl-2-hydroxybutanedioic acid
CID 22274742
2-hydroxyhenicosane-1,2,3-tricarboxylic acid
CID 54574275
calcium;2-(2-butyldodecyl)propanedioic acid;hydride
CID 174967651
2-butyl-4-hexyldodecanoic acid
CID 154499879
4-butyl-2-octyldecanoic acid
CID 87603205
2-(2-butyloctyl)pentadecanoic acid
CID 24947833
2,3-dibutyl-2-hydroxybutanedioic acid
CID 18463835
2-(2-butylnonyl)-2-methyloctadecanoic acid
CID 175151563
sodium;2-(2-heptyltetradecyl)propanedioic acid;hydride
CID 175226283

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(2-butyloctyl)-2-hydroxybutanedioic acid?
The IUPAC name of 2,3-bis(2-butyloctyl)-2-hydroxybutanedioic acid (CID 23501955) is 2,3-bis(2-butyloctyl)-2-hydroxybutanedioic acid.
What is the SMILES notation for 2,3-bis(2-butyloctyl)-2-hydroxybutanedioic acid?
The canonical SMILES for 2,3-bis(2-butyloctyl)-2-hydroxybutanedioic acid is CCCCCCC(CCCC)CC(C(=O)O)C(O)(CC(CCCC)CCCCCC)C(=O)O.
What is the InChIKey of 2,3-bis(2-butyloctyl)-2-hydroxybutanedioic acid?
The InChIKey is JORFSOHEGZUWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O5/c1-5-9-13-15-19-23(17-11-7-3)21-25(26(29)30)28(33,27(31)32)22-24(18-12-8-4)20-16-14-10-6-2/h23-25,33H,5-22H2,1-4H3,(H,29,30)(H,31,32).
What are the key properties of 2,3-bis(2-butyloctyl)-2-hydroxybutanedioic acid?
2,3-bis(2-butyloctyl)-2-hydroxybutanedioic acid has a molecular weight of 470.74 g/mol, XLogP of 7.84, 23 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(2-butyloctyl)-2-hydroxybutanedioic acid is sourced from PubChem (CID 23501955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).