(2-methyl-3-oxopent-1-enyl) acetate

C8H12O3 — CID 4002931

IUPAC(2-methyl-3-oxopent-1-enyl) acetate
SMILESCCC(=O)C(C)=COC(C)=O
InChIInChI=1S/C8H12O3/c1-4-8(10)6(2)5-11-7(3)9/h5H,4H2,1-3H3
InChIKeyPWKHXOHSZUCSOD-UHFFFAOYSA-N
MW156.18 g/mol
LogP1.43
Rot. Bonds3

About (2-methyl-3-oxopent-1-enyl) acetate

(2-methyl-3-oxopent-1-enyl) acetate (PubChem CID 4002931) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is (2-methyl-3-oxopent-1-enyl) acetate.

Molecular Properties

Compound Name(2-methyl-3-oxopent-1-enyl) acetate
PubChem CID4002931
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name(2-methyl-3-oxopent-1-enyl) acetate
SMILESCCC(=O)C(C)=COC(C)=O
InChIInChI=1S/C8H12O3/c1-4-8(10)6(2)5-11-7(3)9/h5H,4H2,1-3H3
InChIKeyPWKHXOHSZUCSOD-UHFFFAOYSA-N
XLogP1.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1E)-1-Methoxy-2-methyl-1-penten-3-one
CID 12532648
3,5-Dimethyl-4H-pyran-4-one
CID 579951
InChI=1/C8H12O3/c1-6(4-7(2)9)5-11-8(3)10/h5H,4H2,1-3H3/b6-5
CID 5324873
[(E)-(2-oxocyclohexylidene)methyl] acetate
CID 12208063
2-Acetoxymethylen-cyclopentanon
CID 21724587
[(E)-2-methyl-3-oxopent-1-enyl] acetate
CID 2753143
(3E)-3-(methoxymethylidene)pentan-2-one
CID 11434958
2-Ethyl-1-buten-1-yl Propionate
CID 11789454
1-Methoxy-2-methylpent-1-en-3-one
CID 53420220
[(E)-2-methyl-4-oxopent-1-enyl] acetate
CID 59457047
3-Buten-2-one, 4-(acetyloxy)-3-methyl-
CID 71437895
5-(Acetyloxy)-4-methyl-4-penten-2-one
CID 72290454

Frequently Asked Questions

What is the IUPAC name of (2-methyl-3-oxopent-1-enyl) acetate?
The IUPAC name of (2-methyl-3-oxopent-1-enyl) acetate (CID 4002931) is (2-methyl-3-oxopent-1-enyl) acetate.
What is the SMILES notation for (2-methyl-3-oxopent-1-enyl) acetate?
The canonical SMILES for (2-methyl-3-oxopent-1-enyl) acetate is CCC(=O)C(C)=COC(C)=O.
What is the InChIKey of (2-methyl-3-oxopent-1-enyl) acetate?
The InChIKey is PWKHXOHSZUCSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-4-8(10)6(2)5-11-7(3)9/h5H,4H2,1-3H3.
What are the key properties of (2-methyl-3-oxopent-1-enyl) acetate?
(2-methyl-3-oxopent-1-enyl) acetate has a molecular weight of 156.18 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3-oxopent-1-enyl) acetate is sourced from PubChem (CID 4002931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).