2,4-dimethylpent-2-enoic acid

C7H12O2 — CID 53422899

IUPAC2,4-dimethylpent-2-enoic acid
SMILESCC(=CC(C)C)C(=O)O
InChIInChI=1S/C7H12O2/c1-5(2)4-6(3)7(8)9/h4-5H,1-3H3,(H,8,9)
InChIKeyDMHLGGQHOSTMJG-UHFFFAOYSA-N
MW128.17 g/mol
LogP1.67
Rot. Bonds2

About 2,4-dimethylpent-2-enoic acid

2,4-dimethylpent-2-enoic acid (PubChem CID 53422899) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 2,4-dimethylpent-2-enoic acid.

Molecular Properties

Compound Name2,4-dimethylpent-2-enoic acid
PubChem CID53422899
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name2,4-dimethylpent-2-enoic acid
SMILESCC(=CC(C)C)C(=O)O
InChIInChI=1S/C7H12O2/c1-5(2)4-6(3)7(8)9/h4-5H,1-3H3,(H,8,9)
InChIKeyDMHLGGQHOSTMJG-UHFFFAOYSA-N
XLogP1.67
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylpent-2-enoic acid?
The IUPAC name of 2,4-dimethylpent-2-enoic acid (CID 53422899) is 2,4-dimethylpent-2-enoic acid.
What is the SMILES notation for 2,4-dimethylpent-2-enoic acid?
The canonical SMILES for 2,4-dimethylpent-2-enoic acid is CC(=CC(C)C)C(=O)O.
What is the InChIKey of 2,4-dimethylpent-2-enoic acid?
The InChIKey is DMHLGGQHOSTMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-5(2)4-6(3)7(8)9/h4-5H,1-3H3,(H,8,9).
What are the key properties of 2,4-dimethylpent-2-enoic acid?
2,4-dimethylpent-2-enoic acid has a molecular weight of 128.17 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylpent-2-enoic acid is sourced from PubChem (CID 53422899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).