2-methylidenebutanoic acid

C5H8O2 — CID 19166

IUPAC2-methylidenebutanoic acid
SMILESC=C(CC)C(=O)O
InChIInChI=1S/C5H8O2/c1-3-4(2)5(6)7/h2-3H2,1H3,(H,6,7)
InChIKeyWROUWQQRXUBECT-UHFFFAOYSA-N
MW100.12 g/mol
LogP1.04
Rot. Bonds2

About 2-methylidenebutanoic acid

2-methylidenebutanoic acid (PubChem CID 19166) has the molecular formula C5H8O2 and a molecular weight of 100.12 g/mol. Its IUPAC name is 2-methylidenebutanoic acid.

Molecular Properties

Compound Name2-methylidenebutanoic acid
PubChem CID19166
Molecular FormulaC5H8O2
Molecular Weight100.12 g/mol
Exact Mass100.05
IUPAC Name2-methylidenebutanoic acid
SMILESC=C(CC)C(=O)O
InChIInChI=1S/C5H8O2/c1-3-4(2)5(6)7/h2-3H2,1H3,(H,6,7)
InChIKeyWROUWQQRXUBECT-UHFFFAOYSA-N
XLogP1.04
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.12
LogP ≤ 51.04
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-methylidenebutanoic acid?
The IUPAC name of 2-methylidenebutanoic acid (CID 19166) is 2-methylidenebutanoic acid.
What is the SMILES notation for 2-methylidenebutanoic acid?
The canonical SMILES for 2-methylidenebutanoic acid is C=C(CC)C(=O)O.
What is the InChIKey of 2-methylidenebutanoic acid?
The InChIKey is WROUWQQRXUBECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h2-3H2,1H3,(H,6,7).
What are the key properties of 2-methylidenebutanoic acid?
2-methylidenebutanoic acid has a molecular weight of 100.12 g/mol, XLogP of 1.04, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidenebutanoic acid is sourced from PubChem (CID 19166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).