2-butylbutanedioic acid

C8H14O4 — CID 3031819

IUPAC2-butylbutanedioic acid
SMILESCCCCC(CC(=O)O)C(=O)O
InChIInChI=1S/C8H14O4/c1-2-3-4-6(8(11)12)5-7(9)10/h6H,2-5H2,1H3,(H,9,10)(H,11,12)
InChIKeyWOPLHDNLGYOSPG-UHFFFAOYSA-N
MW174.20 g/mol
LogP1.35
Rot. Bonds6

About 2-butylbutanedioic acid

2-butylbutanedioic acid (PubChem CID 3031819) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is 2-butylbutanedioic acid.

Molecular Properties

Compound Name2-butylbutanedioic acid
PubChem CID3031819
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Name2-butylbutanedioic acid
SMILESCCCCC(CC(=O)O)C(=O)O
InChIInChI=1S/C8H14O4/c1-2-3-4-6(8(11)12)5-7(9)10/h6H,2-5H2,1H3,(H,9,10)(H,11,12)
InChIKeyWOPLHDNLGYOSPG-UHFFFAOYSA-N
XLogP1.35
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-butylbutanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-butylbutanedioic acid?
The IUPAC name of 2-butylbutanedioic acid (CID 3031819) is 2-butylbutanedioic acid.
What is the SMILES notation for 2-butylbutanedioic acid?
The canonical SMILES for 2-butylbutanedioic acid is CCCCC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-butylbutanedioic acid?
The InChIKey is WOPLHDNLGYOSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4/c1-2-3-4-6(8(11)12)5-7(9)10/h6H,2-5H2,1H3,(H,9,10)(H,11,12).
What are the key properties of 2-butylbutanedioic acid?
2-butylbutanedioic acid has a molecular weight of 174.20 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylbutanedioic acid is sourced from PubChem (CID 3031819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).