(2S,3S)-2,3-dimethylpent-4-enoic acid

C7H12O2 — CID 10997055

IUPAC(2S,3S)-2,3-dimethylpent-4-enoic acid
SMILESC=C[C@H](C)[C@H](C)C(=O)O
InChIInChI=1S/C7H12O2/c1-4-5(2)6(3)7(8)9/h4-6H,1H2,2-3H3,(H,8,9)/t5-,6-/m0/s1
InChIKeyNYXARVSETVGSTO-WDSKDSINSA-N
MW128.17 g/mol
LogP1.53
Rot. Bonds3

About (2S,3S)-2,3-dimethylpent-4-enoic acid

(2S,3S)-2,3-dimethylpent-4-enoic acid (PubChem CID 10997055) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is (2S,3S)-2,3-dimethylpent-4-enoic acid.

Molecular Properties

Compound Name(2S,3S)-2,3-dimethylpent-4-enoic acid
PubChem CID10997055
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name(2S,3S)-2,3-dimethylpent-4-enoic acid
SMILESC=C[C@H](C)[C@H](C)C(=O)O
InChIInChI=1S/C7H12O2/c1-4-5(2)6(3)7(8)9/h4-6H,1H2,2-3H3,(H,8,9)/t5-,6-/m0/s1
InChIKeyNYXARVSETVGSTO-WDSKDSINSA-N
XLogP1.53
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 ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2S,3S)-2,3-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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-dimethylpent-4-enoic acid?
The IUPAC name of (2S,3S)-2,3-dimethylpent-4-enoic acid (CID 10997055) is (2S,3S)-2,3-dimethylpent-4-enoic acid.
What is the SMILES notation for (2S,3S)-2,3-dimethylpent-4-enoic acid?
The canonical SMILES for (2S,3S)-2,3-dimethylpent-4-enoic acid is C=C[C@H](C)[C@H](C)C(=O)O.
What is the InChIKey of (2S,3S)-2,3-dimethylpent-4-enoic acid?
The InChIKey is NYXARVSETVGSTO-WDSKDSINSA-N. The full InChI is InChI=1S/C7H12O2/c1-4-5(2)6(3)7(8)9/h4-6H,1H2,2-3H3,(H,8,9)/t5-,6-/m0/s1.
What are the key properties of (2S,3S)-2,3-dimethylpent-4-enoic acid?
(2S,3S)-2,3-dimethylpent-4-enoic acid has a molecular weight of 128.17 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,3-dimethylpent-4-enoic acid is sourced from PubChem (CID 10997055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).