methyl 2-(1-methyl-4-oxocyclohex-2-en-1-yl)acetate

C10H14O3 — CID 11830060

IUPACmethyl 2-(1-methyl-4-oxocyclohex-2-en-1-yl)acetate
SMILESCOC(=O)CC1(C)C=CC(=O)CC1
InChIInChI=1S/C10H14O3/c1-10(7-9(12)13-2)5-3-8(11)4-6-10/h3,5H,4,6-7H2,1-2H3
InChIKeyWKYKVESJMLYNJI-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.47
Rot. Bonds2

About methyl 2-(1-methyl-4-oxocyclohex-2-en-1-yl)acetate

methyl 2-(1-methyl-4-oxocyclohex-2-en-1-yl)acetate (PubChem CID 11830060) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is methyl 2-(1-methyl-4-oxocyclohex-2-en-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(1-methyl-4-oxocyclohex-2-en-1-yl)acetate
PubChem CID11830060
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Namemethyl 2-(1-methyl-4-oxocyclohex-2-en-1-yl)acetate
SMILESCOC(=O)CC1(C)C=CC(=O)CC1
InChIInChI=1S/C10H14O3/c1-10(7-9(12)13-2)5-3-8(11)4-6-10/h3,5H,4,6-7H2,1-2H3
InChIKeyWKYKVESJMLYNJI-UHFFFAOYSA-N
XLogP1.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-methyl-4-oxocyclohex-2-en-1-yl)acetate?
The IUPAC name of methyl 2-(1-methyl-4-oxocyclohex-2-en-1-yl)acetate (CID 11830060) is methyl 2-(1-methyl-4-oxocyclohex-2-en-1-yl)acetate.
What is the SMILES notation for methyl 2-(1-methyl-4-oxocyclohex-2-en-1-yl)acetate?
The canonical SMILES for methyl 2-(1-methyl-4-oxocyclohex-2-en-1-yl)acetate is COC(=O)CC1(C)C=CC(=O)CC1.
What is the InChIKey of methyl 2-(1-methyl-4-oxocyclohex-2-en-1-yl)acetate?
The InChIKey is WKYKVESJMLYNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-10(7-9(12)13-2)5-3-8(11)4-6-10/h3,5H,4,6-7H2,1-2H3.
What are the key properties of methyl 2-(1-methyl-4-oxocyclohex-2-en-1-yl)acetate?
methyl 2-(1-methyl-4-oxocyclohex-2-en-1-yl)acetate has a molecular weight of 182.22 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-methyl-4-oxocyclohex-2-en-1-yl)acetate is sourced from PubChem (CID 11830060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).