methyl 2-(2-oxocyclohex-3-en-1-yl)acetate

C9H12O3 — CID 549432

IUPACmethyl 2-(2-oxocyclohex-3-en-1-yl)acetate
SMILESCOC(=O)CC1CCC=CC1=O
InChIInChI=1S/C9H12O3/c1-12-9(11)6-7-4-2-3-5-8(7)10/h3,5,7H,2,4,6H2,1H3
InChIKeyQKAJWPWFGZNHPK-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.08
Rot. Bonds2

About methyl 2-(2-oxocyclohex-3-en-1-yl)acetate

methyl 2-(2-oxocyclohex-3-en-1-yl)acetate (PubChem CID 549432) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is methyl 2-(2-oxocyclohex-3-en-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-oxocyclohex-3-en-1-yl)acetate
PubChem CID549432
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Namemethyl 2-(2-oxocyclohex-3-en-1-yl)acetate
SMILESCOC(=O)CC1CCC=CC1=O
InChIInChI=1S/C9H12O3/c1-12-9(11)6-7-4-2-3-5-8(7)10/h3,5,7H,2,4,6H2,1H3
InChIKeyQKAJWPWFGZNHPK-UHFFFAOYSA-N
XLogP1.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-Methoxycarbonylmethyl-5-(cis-2-pentenyl)-2-cyclopentenone
CID 44562749
Methyl 6-methyl-2-oxocyclohex-3-ene-1-carboxylate
CID 15581456
Methyl 5-oxocyclohex-3-ene-1-carboxylate
CID 12647064
Aspereusin E
CID 139590896
Methyl 3-epi-4,5-didehydrojasmonate
CID 101417752
Methyl 4,5-didehydrojasmonate
CID 10977032
Ethyl 5-oxocyclohex-3-ene-1-carboxylate
CID 15615678
ethyl (1R,5S,6S)-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate
CID 10986608
Ethyl 2-oxocyclohex-3-ene-1-carboxylate
CID 12579005
Methyl (4-oxocyclopent-2-en-1-yl)acetate
CID 13674084
Methyl [(1S)-4-oxocyclopent-2-en-1-yl]acetate
CID 13674085
Ethyl 4-oxo-2-cyclohexene-1-carboxylate
CID 13945409

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-oxocyclohex-3-en-1-yl)acetate?
The IUPAC name of methyl 2-(2-oxocyclohex-3-en-1-yl)acetate (CID 549432) is methyl 2-(2-oxocyclohex-3-en-1-yl)acetate.
What is the SMILES notation for methyl 2-(2-oxocyclohex-3-en-1-yl)acetate?
The canonical SMILES for methyl 2-(2-oxocyclohex-3-en-1-yl)acetate is COC(=O)CC1CCC=CC1=O.
What is the InChIKey of methyl 2-(2-oxocyclohex-3-en-1-yl)acetate?
The InChIKey is QKAJWPWFGZNHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-12-9(11)6-7-4-2-3-5-8(7)10/h3,5,7H,2,4,6H2,1H3.
What are the key properties of methyl 2-(2-oxocyclohex-3-en-1-yl)acetate?
methyl 2-(2-oxocyclohex-3-en-1-yl)acetate has a molecular weight of 168.19 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-oxocyclohex-3-en-1-yl)acetate is sourced from PubChem (CID 549432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).