2-ethyl-2-methylbut-3-enoic acid

C7H12O2 — CID 14793166

IUPAC2-ethyl-2-methylbut-3-enoic acid
SMILESC=CC(C)(CC)C(=O)O
InChIInChI=1S/C7H12O2/c1-4-7(3,5-2)6(8)9/h4H,1,5H2,2-3H3,(H,8,9)
InChIKeyGLMCSCIKQIWYCQ-UHFFFAOYSA-N
MW128.17 g/mol
LogP1.67
Rot. Bonds3

About 2-ethyl-2-methylbut-3-enoic acid

2-ethyl-2-methylbut-3-enoic acid (PubChem CID 14793166) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 2-ethyl-2-methylbut-3-enoic acid.

Molecular Properties

Compound Name2-ethyl-2-methylbut-3-enoic acid
PubChem CID14793166
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name2-ethyl-2-methylbut-3-enoic acid
SMILESC=CC(C)(CC)C(=O)O
InChIInChI=1S/C7H12O2/c1-4-7(3,5-2)6(8)9/h4H,1,5H2,2-3H3,(H,8,9)
InChIKeyGLMCSCIKQIWYCQ-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-methylbut-3-enoic acid?
The IUPAC name of 2-ethyl-2-methylbut-3-enoic acid (CID 14793166) is 2-ethyl-2-methylbut-3-enoic acid.
What is the SMILES notation for 2-ethyl-2-methylbut-3-enoic acid?
The canonical SMILES for 2-ethyl-2-methylbut-3-enoic acid is C=CC(C)(CC)C(=O)O.
What is the InChIKey of 2-ethyl-2-methylbut-3-enoic acid?
The InChIKey is GLMCSCIKQIWYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-4-7(3,5-2)6(8)9/h4H,1,5H2,2-3H3,(H,8,9).
What are the key properties of 2-ethyl-2-methylbut-3-enoic acid?
2-ethyl-2-methylbut-3-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 2-ethyl-2-methylbut-3-enoic acid is sourced from PubChem (CID 14793166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).