2,3,3-trimethylpent-4-enoic acid

C8H14O2 — CID 549584

IUPAC2,3,3-trimethylpent-4-enoic acid
SMILESC=CC(C)(C)C(C)C(=O)O
InChIInChI=1S/C8H14O2/c1-5-8(3,4)6(2)7(9)10/h5-6H,1H2,2-4H3,(H,9,10)
InChIKeyQRSJWGNRSRRNEC-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.92
Rot. Bonds3

About 2,3,3-trimethylpent-4-enoic acid

2,3,3-trimethylpent-4-enoic acid (PubChem CID 549584) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 2,3,3-trimethylpent-4-enoic acid.

Molecular Properties

Compound Name2,3,3-trimethylpent-4-enoic acid
PubChem CID549584
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name2,3,3-trimethylpent-4-enoic acid
SMILESC=CC(C)(C)C(C)C(=O)O
InChIInChI=1S/C8H14O2/c1-5-8(3,4)6(2)7(9)10/h5-6H,1H2,2-4H3,(H,9,10)
InChIKeyQRSJWGNRSRRNEC-UHFFFAOYSA-N
XLogP1.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,3,3-trimethylpent-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

Frequently Asked Questions

What is the IUPAC name of 2,3,3-trimethylpent-4-enoic acid?
The IUPAC name of 2,3,3-trimethylpent-4-enoic acid (CID 549584) is 2,3,3-trimethylpent-4-enoic acid.
What is the SMILES notation for 2,3,3-trimethylpent-4-enoic acid?
The canonical SMILES for 2,3,3-trimethylpent-4-enoic acid is C=CC(C)(C)C(C)C(=O)O.
What is the InChIKey of 2,3,3-trimethylpent-4-enoic acid?
The InChIKey is QRSJWGNRSRRNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-5-8(3,4)6(2)7(9)10/h5-6H,1H2,2-4H3,(H,9,10).
What are the key properties of 2,3,3-trimethylpent-4-enoic acid?
2,3,3-trimethylpent-4-enoic acid has a molecular weight of 142.20 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-trimethylpent-4-enoic acid is sourced from PubChem (CID 549584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).