3-methylbut-2-enoate

C5H7O2- — CID 5081327

IUPAC3-methylbut-2-enoate
SMILESCC(C)=CC(=O)[O-]
InChIInChI=1S/C5H8O2/c1-4(2)3-5(6)7/h3H,1-2H3,(H,6,7)/p-1
InChIKeyYYPNJNDODFVZLE-UHFFFAOYSA-M
MW99.11 g/mol
LogP-0.30
Rot. Bonds1

About 3-methylbut-2-enoate

3-methylbut-2-enoate (PubChem CID 5081327) has the molecular formula C5H7O2- and a molecular weight of 99.11 g/mol. Its IUPAC name is 3-methylbut-2-enoate.

Molecular Properties

Compound Name3-methylbut-2-enoate
PubChem CID5081327
Molecular FormulaC5H7O2-
Molecular Weight99.11 g/mol
Exact Mass99.05
IUPAC Name3-methylbut-2-enoate
SMILESCC(C)=CC(=O)[O-]
InChIInChI=1S/C5H8O2/c1-4(2)3-5(6)7/h3H,1-2H3,(H,6,7)/p-1
InChIKeyYYPNJNDODFVZLE-UHFFFAOYSA-M
XLogP-0.30
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50099.11
LogP ≤ 5-0.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-methylbut-2-enoate?
The IUPAC name of 3-methylbut-2-enoate (CID 5081327) is 3-methylbut-2-enoate.
What is the SMILES notation for 3-methylbut-2-enoate?
The canonical SMILES for 3-methylbut-2-enoate is CC(C)=CC(=O)[O-].
What is the InChIKey of 3-methylbut-2-enoate?
The InChIKey is YYPNJNDODFVZLE-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H8O2/c1-4(2)3-5(6)7/h3H,1-2H3,(H,6,7)/p-1.
What are the key properties of 3-methylbut-2-enoate?
3-methylbut-2-enoate has a molecular weight of 99.11 g/mol, XLogP of -0.30, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-2-enoate is sourced from PubChem (CID 5081327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).