2-methylbut-2-enoic acid;methyl 2-methylidenebutanoate

C11H18O4 — CID 87762003

IUPAC2-methylbut-2-enoic acid;methyl 2-methylidenebutanoate
SMILESC=C(CC)C(=O)OC.CC=C(C)C(=O)O
InChIInChI=1S/C6H10O2.C5H8O2/c1-4-5(2)6(7)8-3;1-3-4(2)5(6)7/h2,4H2,1,3H3;3H,1-2H3,(H,6,7)
InChIKeyDBVWGLVCULDKKO-UHFFFAOYSA-N
MW214.26 g/mol
LogP2.16
Rot. Bonds3

About 2-methylbut-2-enoic acid;methyl 2-methylidenebutanoate

2-methylbut-2-enoic acid;methyl 2-methylidenebutanoate (PubChem CID 87762003) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is 2-methylbut-2-enoic acid;methyl 2-methylidenebutanoate.

Molecular Properties

Compound Name2-methylbut-2-enoic acid;methyl 2-methylidenebutanoate
PubChem CID87762003
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name2-methylbut-2-enoic acid;methyl 2-methylidenebutanoate
SMILESC=C(CC)C(=O)OC.CC=C(C)C(=O)O
InChIInChI=1S/C6H10O2.C5H8O2/c1-4-5(2)6(7)8-3;1-3-4(2)5(6)7/h2,4H2,1,3H3;3H,1-2H3,(H,6,7)
InChIKeyDBVWGLVCULDKKO-UHFFFAOYSA-N
XLogP2.16
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 52.16
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-methylbut-2-enoic acid;methyl 2-methylidenebutanoate?
The IUPAC name of 2-methylbut-2-enoic acid;methyl 2-methylidenebutanoate (CID 87762003) is 2-methylbut-2-enoic acid;methyl 2-methylidenebutanoate.
What is the SMILES notation for 2-methylbut-2-enoic acid;methyl 2-methylidenebutanoate?
The canonical SMILES for 2-methylbut-2-enoic acid;methyl 2-methylidenebutanoate is C=C(CC)C(=O)OC.CC=C(C)C(=O)O.
What is the InChIKey of 2-methylbut-2-enoic acid;methyl 2-methylidenebutanoate?
The InChIKey is DBVWGLVCULDKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2.C5H8O2/c1-4-5(2)6(7)8-3;1-3-4(2)5(6)7/h2,4H2,1,3H3;3H,1-2H3,(H,6,7).
What are the key properties of 2-methylbut-2-enoic acid;methyl 2-methylidenebutanoate?
2-methylbut-2-enoic acid;methyl 2-methylidenebutanoate has a molecular weight of 214.26 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbut-2-enoic acid;methyl 2-methylidenebutanoate is sourced from PubChem (CID 87762003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).