3-butyl-3-ethenylhexane-1,2,5,6-tetracarboxylic acid

C16H24O8 — CID 19704669

IUPAC3-butyl-3-ethenylhexane-1,2,5,6-tetracarboxylic acid
SMILESC=CC(CCCC)(CC(CC(=O)O)C(=O)O)C(CC(=O)O)C(=O)O
InChIInChI=1S/C16H24O8/c1-3-5-6-16(4-2,11(15(23)24)8-13(19)20)9-10(14(21)22)7-12(17)18/h4,10-11H,2-3,5-9H2,1H3,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKeyPVXWVVXAPJETFR-UHFFFAOYSA-N
MW344.36 g/mol
LogP2.09
Rot. Bonds13

About 3-butyl-3-ethenylhexane-1,2,5,6-tetracarboxylic acid

3-butyl-3-ethenylhexane-1,2,5,6-tetracarboxylic acid (PubChem CID 19704669) has the molecular formula C16H24O8 and a molecular weight of 344.36 g/mol. Its IUPAC name is 3-butyl-3-ethenylhexane-1,2,5,6-tetracarboxylic acid.

Molecular Properties

Compound Name3-butyl-3-ethenylhexane-1,2,5,6-tetracarboxylic acid
PubChem CID19704669
Molecular FormulaC16H24O8
Molecular Weight344.36 g/mol
Exact Mass344.15
IUPAC Name3-butyl-3-ethenylhexane-1,2,5,6-tetracarboxylic acid
SMILESC=CC(CCCC)(CC(CC(=O)O)C(=O)O)C(CC(=O)O)C(=O)O
InChIInChI=1S/C16H24O8/c1-3-5-6-16(4-2,11(15(23)24)8-13(19)20)9-10(14(21)22)7-12(17)18/h4,10-11H,2-3,5-9H2,1H3,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKeyPVXWVVXAPJETFR-UHFFFAOYSA-N
XLogP2.09
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-butyl-3-ethenylhexane-1,2,5,6-tetracarboxylic 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 3-butyl-3-ethenylhexane-1,2,5,6-tetracarboxylic acid?
The IUPAC name of 3-butyl-3-ethenylhexane-1,2,5,6-tetracarboxylic acid (CID 19704669) is 3-butyl-3-ethenylhexane-1,2,5,6-tetracarboxylic acid.
What is the SMILES notation for 3-butyl-3-ethenylhexane-1,2,5,6-tetracarboxylic acid?
The canonical SMILES for 3-butyl-3-ethenylhexane-1,2,5,6-tetracarboxylic acid is C=CC(CCCC)(CC(CC(=O)O)C(=O)O)C(CC(=O)O)C(=O)O.
What is the InChIKey of 3-butyl-3-ethenylhexane-1,2,5,6-tetracarboxylic acid?
The InChIKey is PVXWVVXAPJETFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O8/c1-3-5-6-16(4-2,11(15(23)24)8-13(19)20)9-10(14(21)22)7-12(17)18/h4,10-11H,2-3,5-9H2,1H3,(H,17,18)(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 3-butyl-3-ethenylhexane-1,2,5,6-tetracarboxylic acid?
3-butyl-3-ethenylhexane-1,2,5,6-tetracarboxylic acid has a molecular weight of 344.36 g/mol, XLogP of 2.09, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-3-ethenylhexane-1,2,5,6-tetracarboxylic acid is sourced from PubChem (CID 19704669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).