(1-acetyloxy-4-oxopent-2-enyl) acetate

C9H12O5 — CID 173409185

IUPAC(1-acetyloxy-4-oxopent-2-enyl) acetate
SMILESCC(=O)C=CC(OC(C)=O)OC(C)=O
InChIInChI=1S/C9H12O5/c1-6(10)4-5-9(13-7(2)11)14-8(3)12/h4-5,9H,1-3H3
InChIKeyFQPHZEVYWGWZIX-UHFFFAOYSA-N
MW200.19 g/mol
LogP0.58
Rot. Bonds4

About (1-acetyloxy-4-oxopent-2-enyl) acetate

(1-acetyloxy-4-oxopent-2-enyl) acetate (PubChem CID 173409185) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is (1-acetyloxy-4-oxopent-2-enyl) acetate.

Molecular Properties

Compound Name(1-acetyloxy-4-oxopent-2-enyl) acetate
PubChem CID173409185
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name(1-acetyloxy-4-oxopent-2-enyl) acetate
SMILESCC(=O)C=CC(OC(C)=O)OC(C)=O
InChIInChI=1S/C9H12O5/c1-6(10)4-5-9(13-7(2)11)14-8(3)12/h4-5,9H,1-3H3
InChIKeyFQPHZEVYWGWZIX-UHFFFAOYSA-N
XLogP0.58
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(Z)-1-acetyloxybut-2-enyl] acetate
CID 5363431
(1-acetyloxy-3-silylprop-2-enyl) acetate
CID 154089356
[(E)-2-oxoundec-3-en-5-yl] acetate
CID 15656036
(Z,5R)-5-hydroxyhex-3-en-2-one
CID 59975420
[(E,2R,5R)-5-acetyloxyhex-3-en-2-yl] acetate
CID 166437845
(E,5S)-5-hydroxyhex-3-en-2-one
CID 10678210
[(E)-1-acetyloxyoct-2-enyl] acetate
CID 88547351
[(E,2S,3R,4S)-4-acetamido-1,1,2-triacetyloxy-7-oxooct-5-en-3-yl] acetate
CID 101189078
(E)-hex-3-ene-2,5-dione
CID 5363639
5-methylhex-3-en-2-one;palladium(2+);dichloride
CID 173341273
(E)-5,5-difluoropent-3-en-2-one;ethane
CID 177000471
[(E)-1-acetyloxy-3-(1-methoxycyclopentyl)prop-2-enyl] acetate
CID 101109027

Frequently Asked Questions

What is the IUPAC name of (1-acetyloxy-4-oxopent-2-enyl) acetate?
The IUPAC name of (1-acetyloxy-4-oxopent-2-enyl) acetate (CID 173409185) is (1-acetyloxy-4-oxopent-2-enyl) acetate.
What is the SMILES notation for (1-acetyloxy-4-oxopent-2-enyl) acetate?
The canonical SMILES for (1-acetyloxy-4-oxopent-2-enyl) acetate is CC(=O)C=CC(OC(C)=O)OC(C)=O.
What is the InChIKey of (1-acetyloxy-4-oxopent-2-enyl) acetate?
The InChIKey is FQPHZEVYWGWZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5/c1-6(10)4-5-9(13-7(2)11)14-8(3)12/h4-5,9H,1-3H3.
What are the key properties of (1-acetyloxy-4-oxopent-2-enyl) acetate?
(1-acetyloxy-4-oxopent-2-enyl) acetate has a molecular weight of 200.19 g/mol, XLogP of 0.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyloxy-4-oxopent-2-enyl) acetate is sourced from PubChem (CID 173409185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).