methyl 3-methyl-2-methylidenebutanoate

C7H12O2 — CID 534902

IUPACmethyl 3-methyl-2-methylidenebutanoate
SMILESC=C(C(=O)OC)C(C)C
InChIInChI=1S/C7H12O2/c1-5(2)6(3)7(8)9-4/h5H,3H2,1-2,4H3
InChIKeyIJMWNARRWGXIEF-UHFFFAOYSA-N
MW128.17 g/mol
LogP1.37
Rot. Bonds2

About methyl 3-methyl-2-methylidenebutanoate

methyl 3-methyl-2-methylidenebutanoate (PubChem CID 534902) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is methyl 3-methyl-2-methylidenebutanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-methylidenebutanoate
PubChem CID534902
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Namemethyl 3-methyl-2-methylidenebutanoate
SMILESC=C(C(=O)OC)C(C)C
InChIInChI=1S/C7H12O2/c1-5(2)6(3)7(8)9-4/h5H,3H2,1-2,4H3
InChIKeyIJMWNARRWGXIEF-UHFFFAOYSA-N
XLogP1.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 51.37
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 methyl 3-methyl-2-methylidenebutanoate?
The IUPAC name of methyl 3-methyl-2-methylidenebutanoate (CID 534902) is methyl 3-methyl-2-methylidenebutanoate.
What is the SMILES notation for methyl 3-methyl-2-methylidenebutanoate?
The canonical SMILES for methyl 3-methyl-2-methylidenebutanoate is C=C(C(=O)OC)C(C)C.
What is the InChIKey of methyl 3-methyl-2-methylidenebutanoate?
The InChIKey is IJMWNARRWGXIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-5(2)6(3)7(8)9-4/h5H,3H2,1-2,4H3.
What are the key properties of methyl 3-methyl-2-methylidenebutanoate?
methyl 3-methyl-2-methylidenebutanoate has a molecular weight of 128.17 g/mol, XLogP of 1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-methylidenebutanoate is sourced from PubChem (CID 534902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).