ethyl 2-(6-oxocyclohexen-1-yl)acetate

C10H14O3 — CID 11579228

IUPACethyl 2-(6-oxocyclohexen-1-yl)acetate
SMILESCCOC(=O)CC1=CCCCC1=O
InChIInChI=1S/C10H14O3/c1-2-13-10(12)7-8-5-3-4-6-9(8)11/h5H,2-4,6-7H2,1H3
InChIKeyLNZBMDOGBYHKHW-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.62
Rot. Bonds3

About ethyl 2-(6-oxocyclohexen-1-yl)acetate

ethyl 2-(6-oxocyclohexen-1-yl)acetate (PubChem CID 11579228) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is ethyl 2-(6-oxocyclohexen-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(6-oxocyclohexen-1-yl)acetate
PubChem CID11579228
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Nameethyl 2-(6-oxocyclohexen-1-yl)acetate
SMILESCCOC(=O)CC1=CCCCC1=O
InChIInChI=1S/C10H14O3/c1-2-13-10(12)7-8-5-3-4-6-9(8)11/h5H,2-4,6-7H2,1H3
InChIKeyLNZBMDOGBYHKHW-UHFFFAOYSA-N
XLogP1.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-oxocyclohexen-1-yl)acetate?
The IUPAC name of ethyl 2-(6-oxocyclohexen-1-yl)acetate (CID 11579228) is ethyl 2-(6-oxocyclohexen-1-yl)acetate.
What is the SMILES notation for ethyl 2-(6-oxocyclohexen-1-yl)acetate?
The canonical SMILES for ethyl 2-(6-oxocyclohexen-1-yl)acetate is CCOC(=O)CC1=CCCCC1=O.
What is the InChIKey of ethyl 2-(6-oxocyclohexen-1-yl)acetate?
The InChIKey is LNZBMDOGBYHKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-2-13-10(12)7-8-5-3-4-6-9(8)11/h5H,2-4,6-7H2,1H3.
What are the key properties of ethyl 2-(6-oxocyclohexen-1-yl)acetate?
ethyl 2-(6-oxocyclohexen-1-yl)acetate has a molecular weight of 182.22 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-oxocyclohexen-1-yl)acetate is sourced from PubChem (CID 11579228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).