2-methylbut-2-enoate

C5H7O2- — CID 20982153

IUPAC2-methylbut-2-enoate
SMILESCC=C(C)C(=O)[O-]
InChIInChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/p-1
InChIKeyUIERETOOQGIECD-UHFFFAOYSA-M
MW99.11 g/mol
LogP-0.30
Rot. Bonds1

About 2-methylbut-2-enoate

2-methylbut-2-enoate (PubChem CID 20982153) has the molecular formula C5H7O2- and a molecular weight of 99.11 g/mol. Its IUPAC name is 2-methylbut-2-enoate.

Molecular Properties

Compound Name2-methylbut-2-enoate
PubChem CID20982153
Molecular FormulaC5H7O2-
Molecular Weight99.11 g/mol
Exact Mass99.05
IUPAC Name2-methylbut-2-enoate
SMILESCC=C(C)C(=O)[O-]
InChIInChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/p-1
InChIKeyUIERETOOQGIECD-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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Related Compounds

gallium tris((Z)-2-methylbut-2-enoate)
CID 175178881
acetaldehyde;2-oxo(1,2-13C2)propanoate
CID 167580573
(Z)-4-hydroxy-2-methyl-4-oxobut-2-enoate
CID 22608878
bis(antimony(3+));tris((Z)-2-methylbut-2-enedioate)
CID 160759783
(E)-3-methylpent-3-en-2-one;(Z)-3-methylpent-3-en-2-one
CID 101043004
(E)-2-methylpent-2-enoate
CID 7006461
potassium;sodium;diacetate
CID 21470705
potassium;methanol;acetate
CID 87290228
(2E,5E,8E)-2,9-dimethyldeca-2,5,8-trienedioate
CID 22792936
bis(4-ethenyl-1-methylpyridin-1-ium);2-methylbut-2-enoate;iodide
CID 67203950
(E)-3-methylpent-3-en-2-one;(Z)-3-methylpent-3-en-2-one;propan-2-one
CID 158336786
magnesium;2,4-dioxo-1H-pyrimidine-6-carboxylate;2-methylbut-2-enoate
CID 175137318

Frequently Asked Questions

What is the IUPAC name of 2-methylbut-2-enoate?
The IUPAC name of 2-methylbut-2-enoate (CID 20982153) is 2-methylbut-2-enoate.
What is the SMILES notation for 2-methylbut-2-enoate?
The canonical SMILES for 2-methylbut-2-enoate is CC=C(C)C(=O)[O-].
What is the InChIKey of 2-methylbut-2-enoate?
The InChIKey is UIERETOOQGIECD-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/p-1.
What are the key properties of 2-methylbut-2-enoate?
2-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 2-methylbut-2-enoate is sourced from PubChem (CID 20982153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).