3-(5-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enyl acetate

C12H16O4 — CID 90725405

IUPAC3-(5-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enyl acetate
SMILESCOC1CC(C=CCOC(C)=O)C=CC1=O
InChIInChI=1S/C12H16O4/c1-9(13)16-7-3-4-10-5-6-11(14)12(8-10)15-2/h3-6,10,12H,7-8H2,1-2H3
InChIKeyWDROFOHSJJKQAK-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.27
Rot. Bonds4

About 3-(5-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enyl acetate

3-(5-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enyl acetate (PubChem CID 90725405) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 3-(5-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enyl acetate.

Molecular Properties

Compound Name3-(5-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enyl acetate
PubChem CID90725405
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name3-(5-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enyl acetate
SMILESCOC1CC(C=CCOC(C)=O)C=CC1=O
InChIInChI=1S/C12H16O4/c1-9(13)16-7-3-4-10-5-6-11(14)12(8-10)15-2/h3-6,10,12H,7-8H2,1-2H3
InChIKeyWDROFOHSJJKQAK-UHFFFAOYSA-N
XLogP1.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Ufcywvgymrdumx-pkvxpvjzsa-
CID 11601572
(3-Methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl) 2-methylbut-2-enoate
CID 162914739
[(1R,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (Z)-2-methylbut-2-enoate
CID 162914740
2,5-Di-t-butyl-2h-pyran-3,6-dione
CID 129712420
CID 53980891
CID 53980891
ethyl (E,4R,5R)-5-hydroxy-4-methyl-6-oxohept-2-enoate
CID 57337798
2-methyl-3-(5-oxo-2H-pyran-2-yl)propanal
CID 44351567
2-methyl-3-(6-methyl-5-oxo-2H-pyran-2-yl)propanal
CID 44351602
[(1R,2S,6R)-2,6-dimethylcyclohex-3-en-1-yl] (E)-but-2-enoate
CID 130344598
(2R)-2-(2-methylpropyl)-2,3-dihydropyran-6-one
CID 134967150
[(1S,5S)-5-acetyloxy-4-oxocyclohex-2-en-1-yl] acetate
CID 135025587
[(1R,5S)-5-acetyloxy-4-oxocyclohex-2-en-1-yl] acetate
CID 135043919

Frequently Asked Questions

What is the IUPAC name of 3-(5-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enyl acetate?
The IUPAC name of 3-(5-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enyl acetate (CID 90725405) is 3-(5-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enyl acetate.
What is the SMILES notation for 3-(5-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enyl acetate?
The canonical SMILES for 3-(5-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enyl acetate is COC1CC(C=CCOC(C)=O)C=CC1=O.
What is the InChIKey of 3-(5-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enyl acetate?
The InChIKey is WDROFOHSJJKQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-9(13)16-7-3-4-10-5-6-11(14)12(8-10)15-2/h3-6,10,12H,7-8H2,1-2H3.
What are the key properties of 3-(5-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enyl acetate?
3-(5-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enyl acetate has a molecular weight of 224.26 g/mol, XLogP of 1.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enyl acetate is sourced from PubChem (CID 90725405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).