2-butylhexa-2,4-dienedioic acid

C10H14O4 — CID 87189753

IUPAC2-butylhexa-2,4-dienedioic acid
SMILESCCCCC(=CC=CC(=O)O)C(=O)O
InChIInChI=1S/C10H14O4/c1-2-3-5-8(10(13)14)6-4-7-9(11)12/h4,6-7H,2-3,5H2,1H3,(H,11,12)(H,13,14)
InChIKeyFPTGBNOIIIZSHE-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.83
Rot. Bonds6

About 2-butylhexa-2,4-dienedioic acid

2-butylhexa-2,4-dienedioic acid (PubChem CID 87189753) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 2-butylhexa-2,4-dienedioic acid.

Molecular Properties

Compound Name2-butylhexa-2,4-dienedioic acid
PubChem CID87189753
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name2-butylhexa-2,4-dienedioic acid
SMILESCCCCC(=CC=CC(=O)O)C(=O)O
InChIInChI=1S/C10H14O4/c1-2-3-5-8(10(13)14)6-4-7-9(11)12/h4,6-7H,2-3,5H2,1H3,(H,11,12)(H,13,14)
InChIKeyFPTGBNOIIIZSHE-UHFFFAOYSA-N
XLogP1.83
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-butylhexa-2,4-dienedioic 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-butylhexa-2,4-dienedioic acid?
The IUPAC name of 2-butylhexa-2,4-dienedioic acid (CID 87189753) is 2-butylhexa-2,4-dienedioic acid.
What is the SMILES notation for 2-butylhexa-2,4-dienedioic acid?
The canonical SMILES for 2-butylhexa-2,4-dienedioic acid is CCCCC(=CC=CC(=O)O)C(=O)O.
What is the InChIKey of 2-butylhexa-2,4-dienedioic acid?
The InChIKey is FPTGBNOIIIZSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-2-3-5-8(10(13)14)6-4-7-9(11)12/h4,6-7H,2-3,5H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 2-butylhexa-2,4-dienedioic acid?
2-butylhexa-2,4-dienedioic acid has a molecular weight of 198.22 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylhexa-2,4-dienedioic acid is sourced from PubChem (CID 87189753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).