2-methylidenebutanoic acid;methyl prop-2-enoate

C9H14O4 — CID 88628203

IUPAC2-methylidenebutanoic acid;methyl prop-2-enoate
SMILESC=C(CC)C(=O)O.C=CC(=O)OC
InChIInChI=1S/C5H8O2.C4H6O2/c1-3-4(2)5(6)7;1-3-4(5)6-2/h2-3H2,1H3,(H,6,7);3H,1H2,2H3
InChIKeyGBBRDIVMWUVNEN-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.38
Rot. Bonds3

About 2-methylidenebutanoic acid;methyl prop-2-enoate

2-methylidenebutanoic acid;methyl prop-2-enoate (PubChem CID 88628203) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 2-methylidenebutanoic acid;methyl prop-2-enoate.

Molecular Properties

Compound Name2-methylidenebutanoic acid;methyl prop-2-enoate
PubChem CID88628203
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name2-methylidenebutanoic acid;methyl prop-2-enoate
SMILESC=C(CC)C(=O)O.C=CC(=O)OC
InChIInChI=1S/C5H8O2.C4H6O2/c1-3-4(2)5(6)7;1-3-4(5)6-2/h2-3H2,1H3,(H,6,7);3H,1H2,2H3
InChIKeyGBBRDIVMWUVNEN-UHFFFAOYSA-N
XLogP1.38
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.38
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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Frequently Asked Questions

What is the IUPAC name of 2-methylidenebutanoic acid;methyl prop-2-enoate?
The IUPAC name of 2-methylidenebutanoic acid;methyl prop-2-enoate (CID 88628203) is 2-methylidenebutanoic acid;methyl prop-2-enoate.
What is the SMILES notation for 2-methylidenebutanoic acid;methyl prop-2-enoate?
The canonical SMILES for 2-methylidenebutanoic acid;methyl prop-2-enoate is C=C(CC)C(=O)O.C=CC(=O)OC.
What is the InChIKey of 2-methylidenebutanoic acid;methyl prop-2-enoate?
The InChIKey is GBBRDIVMWUVNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2.C4H6O2/c1-3-4(2)5(6)7;1-3-4(5)6-2/h2-3H2,1H3,(H,6,7);3H,1H2,2H3.
What are the key properties of 2-methylidenebutanoic acid;methyl prop-2-enoate?
2-methylidenebutanoic acid;methyl prop-2-enoate has a molecular weight of 186.21 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidenebutanoic acid;methyl prop-2-enoate is sourced from PubChem (CID 88628203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).