2-methylidenebutanoate;2-methylprop-2-enoic acid

C9H13O4- — CID 22645756

IUPAC2-methylidenebutanoate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=C(CC)C(=O)[O-]
InChIInChI=1S/C5H8O2.C4H6O2/c1-3-4(2)5(6)7;1-3(2)4(5)6/h2-3H2,1H3,(H,6,7);1H2,2H3,(H,5,6)/p-1
InChIKeyVKOLYCXSNZEWFZ-UHFFFAOYSA-M
MW185.20 g/mol
LogP0.35
Rot. Bonds3

About 2-methylidenebutanoate;2-methylprop-2-enoic acid

2-methylidenebutanoate;2-methylprop-2-enoic acid (PubChem CID 22645756) has the molecular formula C9H13O4- and a molecular weight of 185.20 g/mol. Its IUPAC name is 2-methylidenebutanoate;2-methylprop-2-enoic acid.

Molecular Properties

Compound Name2-methylidenebutanoate;2-methylprop-2-enoic acid
PubChem CID22645756
Molecular FormulaC9H13O4-
Molecular Weight185.20 g/mol
Exact Mass185.08
IUPAC Name2-methylidenebutanoate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=C(CC)C(=O)[O-]
InChIInChI=1S/C5H8O2.C4H6O2/c1-3-4(2)5(6)7;1-3(2)4(5)6/h2-3H2,1H3,(H,6,7);1H2,2H3,(H,5,6)/p-1
InChIKeyVKOLYCXSNZEWFZ-UHFFFAOYSA-M
XLogP0.35
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.20
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

potassium 2-methylidenebutanoate
CID 87611079
2-methylidenebutanoate;trimethylazanium;chloride
CID 23504332
potassium;ethene;2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 23715908
butan-2-one;2-methylprop-2-enoic acid
CID 18674562
ethane;bis(2-methylprop-2-enoic acid)
CID 87619293
sodium;ethene;2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 159840606
CID 173413432
CID 173413432
sodium;ethene;4-methyl-2-methylidenepentanoate;2-methylprop-2-enoic acid
CID 23674257
ethane;hydrogen sulfite;2-methylprop-2-enoic acid
CID 174520985
2-methylidenebutanoic acid;2-methylprop-2-enamide
CID 88685460
propanoic acid;prop-1-en-2-olate
CID 172732515
methanolate;bis(2-methylprop-2-enoic acid);titanium(2+)
CID 18781400

Frequently Asked Questions

What is the IUPAC name of 2-methylidenebutanoate;2-methylprop-2-enoic acid?
The IUPAC name of 2-methylidenebutanoate;2-methylprop-2-enoic acid (CID 22645756) is 2-methylidenebutanoate;2-methylprop-2-enoic acid.
What is the SMILES notation for 2-methylidenebutanoate;2-methylprop-2-enoic acid?
The canonical SMILES for 2-methylidenebutanoate;2-methylprop-2-enoic acid is C=C(C)C(=O)O.C=C(CC)C(=O)[O-].
What is the InChIKey of 2-methylidenebutanoate;2-methylprop-2-enoic acid?
The InChIKey is VKOLYCXSNZEWFZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H8O2.C4H6O2/c1-3-4(2)5(6)7;1-3(2)4(5)6/h2-3H2,1H3,(H,6,7);1H2,2H3,(H,5,6)/p-1.
What are the key properties of 2-methylidenebutanoate;2-methylprop-2-enoic acid?
2-methylidenebutanoate;2-methylprop-2-enoic acid has a molecular weight of 185.20 g/mol, XLogP of 0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidenebutanoate;2-methylprop-2-enoic acid is sourced from PubChem (CID 22645756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).