[4-(acetyloxymethyl)-2-methylidene-3-oxopent-4-enyl] acetate

C11H14O5 — CID 54165995

IUPAC[4-(acetyloxymethyl)-2-methylidene-3-oxopent-4-enyl] acetate
SMILESC=C(COC(C)=O)C(=O)C(=C)COC(C)=O
InChIInChI=1S/C11H14O5/c1-7(5-15-9(3)12)11(14)8(2)6-16-10(4)13/h1-2,5-6H2,3-4H3
InChIKeyORRBXXAFSJBREM-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.79
Rot. Bonds6

About [4-(acetyloxymethyl)-2-methylidene-3-oxopent-4-enyl] acetate

[4-(acetyloxymethyl)-2-methylidene-3-oxopent-4-enyl] acetate (PubChem CID 54165995) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is [4-(acetyloxymethyl)-2-methylidene-3-oxopent-4-enyl] acetate.

Molecular Properties

Compound Name[4-(acetyloxymethyl)-2-methylidene-3-oxopent-4-enyl] acetate
PubChem CID54165995
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name[4-(acetyloxymethyl)-2-methylidene-3-oxopent-4-enyl] acetate
SMILESC=C(COC(C)=O)C(=O)C(=C)COC(C)=O
InChIInChI=1S/C11H14O5/c1-7(5-15-9(3)12)11(14)8(2)6-16-10(4)13/h1-2,5-6H2,3-4H3
InChIKeyORRBXXAFSJBREM-UHFFFAOYSA-N
XLogP0.79
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [4-(acetyloxymethyl)-2-methylidene-3-oxopent-4-enyl] acetate?
The IUPAC name of [4-(acetyloxymethyl)-2-methylidene-3-oxopent-4-enyl] acetate (CID 54165995) is [4-(acetyloxymethyl)-2-methylidene-3-oxopent-4-enyl] acetate.
What is the SMILES notation for [4-(acetyloxymethyl)-2-methylidene-3-oxopent-4-enyl] acetate?
The canonical SMILES for [4-(acetyloxymethyl)-2-methylidene-3-oxopent-4-enyl] acetate is C=C(COC(C)=O)C(=O)C(=C)COC(C)=O.
What is the InChIKey of [4-(acetyloxymethyl)-2-methylidene-3-oxopent-4-enyl] acetate?
The InChIKey is ORRBXXAFSJBREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c1-7(5-15-9(3)12)11(14)8(2)6-16-10(4)13/h1-2,5-6H2,3-4H3.
What are the key properties of [4-(acetyloxymethyl)-2-methylidene-3-oxopent-4-enyl] acetate?
[4-(acetyloxymethyl)-2-methylidene-3-oxopent-4-enyl] acetate has a molecular weight of 226.23 g/mol, XLogP of 0.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(acetyloxymethyl)-2-methylidene-3-oxopent-4-enyl] acetate is sourced from PubChem (CID 54165995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).