3,3-dimethylpent-4-enoic acid

C7H12O2 — CID 10630499

IUPAC3,3-dimethylpent-4-enoic acid
SMILESC=CC(C)(C)CC(=O)O
InChIInChI=1S/C7H12O2/c1-4-7(2,3)5-6(8)9/h4H,1,5H2,2-3H3,(H,8,9)
InChIKeyFYYOTZLMLLTWAP-UHFFFAOYSA-N
MW128.17 g/mol
LogP1.67
Rot. Bonds3

About 3,3-dimethylpent-4-enoic acid

3,3-dimethylpent-4-enoic acid (PubChem CID 10630499) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 3,3-dimethylpent-4-enoic acid.

Molecular Properties

Compound Name3,3-dimethylpent-4-enoic acid
PubChem CID10630499
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name3,3-dimethylpent-4-enoic acid
SMILESC=CC(C)(C)CC(=O)O
InChIInChI=1S/C7H12O2/c1-4-7(2,3)5-6(8)9/h4H,1,5H2,2-3H3,(H,8,9)
InChIKeyFYYOTZLMLLTWAP-UHFFFAOYSA-N
XLogP1.67
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3,3-dimethylpent-4-enoic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-Methyl-4-pentenoic acid
CID 549519
2,2-Dimethyl-4-pentenoic acid
CID 140065
3-Methyl-4-pentenoic acid
CID 3456032
2-Ethylpent-4-enoic acid
CID 297238
1-Allylcyclopropanecarboxylic acid
CID 556871
(2R)-2-Methylpent-4-enoic acid
CID 7167861
1-Ethenylcyclopropane-1-carboxylic acid
CID 12510961
2-Ethylbut-3-enoic acid
CID 18793227
2,2-Diethylpent-4-enoic acid
CID 71374933
2,3-Dimethylpent-4-enoic acid
CID 544071
2,2-Dimethyl-5-hexenoic acid
CID 10582886
(S)-2-Methyl-4-pentenoic acid
CID 7019646

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylpent-4-enoic acid?
The IUPAC name of 3,3-dimethylpent-4-enoic acid (CID 10630499) is 3,3-dimethylpent-4-enoic acid.
What is the SMILES notation for 3,3-dimethylpent-4-enoic acid?
The canonical SMILES for 3,3-dimethylpent-4-enoic acid is C=CC(C)(C)CC(=O)O.
What is the InChIKey of 3,3-dimethylpent-4-enoic acid?
The InChIKey is FYYOTZLMLLTWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-4-7(2,3)5-6(8)9/h4H,1,5H2,2-3H3,(H,8,9).
What are the key properties of 3,3-dimethylpent-4-enoic acid?
3,3-dimethylpent-4-enoic acid has a molecular weight of 128.17 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylpent-4-enoic acid is sourced from PubChem (CID 10630499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).