methyl 3-acetyloxy-2-methylidenebutanoate

C8H12O4 — CID 5102926

IUPACmethyl 3-acetyloxy-2-methylidenebutanoate
SMILESC=C(C(=O)OC)C(C)OC(C)=O
InChIInChI=1S/C8H12O4/c1-5(8(10)11-4)6(2)12-7(3)9/h6H,1H2,2-4H3
InChIKeyRECQPQVWZPJQJO-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.67
Rot. Bonds3

About methyl 3-acetyloxy-2-methylidenebutanoate

methyl 3-acetyloxy-2-methylidenebutanoate (PubChem CID 5102926) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is methyl 3-acetyloxy-2-methylidenebutanoate.

Molecular Properties

Compound Namemethyl 3-acetyloxy-2-methylidenebutanoate
PubChem CID5102926
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Namemethyl 3-acetyloxy-2-methylidenebutanoate
SMILESC=C(C(=O)OC)C(C)OC(C)=O
InChIInChI=1S/C8H12O4/c1-5(8(10)11-4)6(2)12-7(3)9/h6H,1H2,2-4H3
InChIKeyRECQPQVWZPJQJO-UHFFFAOYSA-N
XLogP0.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-acetyloxy-2-methylidenebutanoate?
The IUPAC name of methyl 3-acetyloxy-2-methylidenebutanoate (CID 5102926) is methyl 3-acetyloxy-2-methylidenebutanoate.
What is the SMILES notation for methyl 3-acetyloxy-2-methylidenebutanoate?
The canonical SMILES for methyl 3-acetyloxy-2-methylidenebutanoate is C=C(C(=O)OC)C(C)OC(C)=O.
What is the InChIKey of methyl 3-acetyloxy-2-methylidenebutanoate?
The InChIKey is RECQPQVWZPJQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-5(8(10)11-4)6(2)12-7(3)9/h6H,1H2,2-4H3.
What are the key properties of methyl 3-acetyloxy-2-methylidenebutanoate?
methyl 3-acetyloxy-2-methylidenebutanoate has a molecular weight of 172.18 g/mol, XLogP of 0.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetyloxy-2-methylidenebutanoate is sourced from PubChem (CID 5102926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).