2-ethenyl-2-methylbut-3-enoic acid

C7H10O2 — CID 54134435

IUPAC2-ethenyl-2-methylbut-3-enoic acid
SMILESC=CC(C)(C=C)C(=O)O
InChIInChI=1S/C7H10O2/c1-4-7(3,5-2)6(8)9/h4-5H,1-2H2,3H3,(H,8,9)
InChIKeyNWRCBMOVIRCJMB-UHFFFAOYSA-N
MW126.15 g/mol
LogP1.45
Rot. Bonds3

About 2-ethenyl-2-methylbut-3-enoic acid

2-ethenyl-2-methylbut-3-enoic acid (PubChem CID 54134435) has the molecular formula C7H10O2 and a molecular weight of 126.15 g/mol. Its IUPAC name is 2-ethenyl-2-methylbut-3-enoic acid.

Molecular Properties

Compound Name2-ethenyl-2-methylbut-3-enoic acid
PubChem CID54134435
Molecular FormulaC7H10O2
Molecular Weight126.15 g/mol
Exact Mass126.07
IUPAC Name2-ethenyl-2-methylbut-3-enoic acid
SMILESC=CC(C)(C=C)C(=O)O
InChIInChI=1S/C7H10O2/c1-4-7(3,5-2)6(8)9/h4-5H,1-2H2,3H3,(H,8,9)
InChIKeyNWRCBMOVIRCJMB-UHFFFAOYSA-N
XLogP1.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.15
LogP ≤ 51.45
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-ethenyl-2-methylbut-3-enoic acid?
The IUPAC name of 2-ethenyl-2-methylbut-3-enoic acid (CID 54134435) is 2-ethenyl-2-methylbut-3-enoic acid.
What is the SMILES notation for 2-ethenyl-2-methylbut-3-enoic acid?
The canonical SMILES for 2-ethenyl-2-methylbut-3-enoic acid is C=CC(C)(C=C)C(=O)O.
What is the InChIKey of 2-ethenyl-2-methylbut-3-enoic acid?
The InChIKey is NWRCBMOVIRCJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2/c1-4-7(3,5-2)6(8)9/h4-5H,1-2H2,3H3,(H,8,9).
What are the key properties of 2-ethenyl-2-methylbut-3-enoic acid?
2-ethenyl-2-methylbut-3-enoic acid has a molecular weight of 126.15 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-2-methylbut-3-enoic acid is sourced from PubChem (CID 54134435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).