methyl 2-oxo-2-[6-(2-oxopropyl)cyclohex-3-en-1-yl]acetate

C12H16O4 — CID 121011191

IUPACmethyl 2-oxo-2-[6-(2-oxopropyl)cyclohex-3-en-1-yl]acetate
SMILESCOC(=O)C(=O)C1CC=CCC1CC(C)=O
InChIInChI=1S/C12H16O4/c1-8(13)7-9-5-3-4-6-10(9)11(14)12(15)16-2/h3-4,9-10H,5-7H2,1-2H3
InChIKeyGPNJOUHRJUJQKM-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.29
Rot. Bonds4

About methyl 2-oxo-2-[6-(2-oxopropyl)cyclohex-3-en-1-yl]acetate

methyl 2-oxo-2-[6-(2-oxopropyl)cyclohex-3-en-1-yl]acetate (PubChem CID 121011191) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is methyl 2-oxo-2-[6-(2-oxopropyl)cyclohex-3-en-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-oxo-2-[6-(2-oxopropyl)cyclohex-3-en-1-yl]acetate
PubChem CID121011191
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Namemethyl 2-oxo-2-[6-(2-oxopropyl)cyclohex-3-en-1-yl]acetate
SMILESCOC(=O)C(=O)C1CC=CCC1CC(C)=O
InChIInChI=1S/C12H16O4/c1-8(13)7-9-5-3-4-6-10(9)11(14)12(15)16-2/h3-4,9-10H,5-7H2,1-2H3
InChIKeyGPNJOUHRJUJQKM-UHFFFAOYSA-N
XLogP1.29
TPSA60.44 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 ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (1S,6R)-6-(bromomethyl)cyclohex-3-ene-1-carboxylate
CID 10889806
methyl (1S,6R)-6-acetylcyclohex-3-ene-1-carboxylate
CID 57166467
1-(2-methyl-1,2,3,4-tetrahydropyridin-3-yl)propan-2-one
CID 144518232
methyl (1R,6S)-6-aminocyclohex-3-ene-1-carboxylate
CID 95434652
methyl (1S,6R)-6-formylcyclohex-3-ene-1-carboxylate
CID 57119350
cyclopropene;pentane-2,4-dione
CID 19973815
methyl (3S,4R)-1-(4-methylphenyl)sulfonyl-4-(2-oxopropyl)pyrrolidine-3-carboxylate
CID 102440617
ethyl 2-[(1R,6R)-6-(2-ethoxy-2-oxoethyl)cyclohex-3-en-1-yl]acetate
CID 11097129
methyl (1R,6R)-6-carbonochloridoylcyclohex-3-ene-1-carboxylate
CID 45081835
(1S,6R)-6-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 93379056
dipropan-2-yl (1R,2S)-cyclohex-4-ene-1,2-dicarboxylate
CID 135076084
2-N-ethylcyclohex-4-ene-1,2-dicarboxamide
CID 123699570

Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-2-[6-(2-oxopropyl)cyclohex-3-en-1-yl]acetate?
The IUPAC name of methyl 2-oxo-2-[6-(2-oxopropyl)cyclohex-3-en-1-yl]acetate (CID 121011191) is methyl 2-oxo-2-[6-(2-oxopropyl)cyclohex-3-en-1-yl]acetate.
What is the SMILES notation for methyl 2-oxo-2-[6-(2-oxopropyl)cyclohex-3-en-1-yl]acetate?
The canonical SMILES for methyl 2-oxo-2-[6-(2-oxopropyl)cyclohex-3-en-1-yl]acetate is COC(=O)C(=O)C1CC=CCC1CC(C)=O.
What is the InChIKey of methyl 2-oxo-2-[6-(2-oxopropyl)cyclohex-3-en-1-yl]acetate?
The InChIKey is GPNJOUHRJUJQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-8(13)7-9-5-3-4-6-10(9)11(14)12(15)16-2/h3-4,9-10H,5-7H2,1-2H3.
What are the key properties of methyl 2-oxo-2-[6-(2-oxopropyl)cyclohex-3-en-1-yl]acetate?
methyl 2-oxo-2-[6-(2-oxopropyl)cyclohex-3-en-1-yl]acetate has a molecular weight of 224.26 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-2-[6-(2-oxopropyl)cyclohex-3-en-1-yl]acetate is sourced from PubChem (CID 121011191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).