2-(4-ethoxy-2-oxocyclohex-3-en-1-yl)butanoic acid

C12H18O4 — CID 90900237

IUPAC2-(4-ethoxy-2-oxocyclohex-3-en-1-yl)butanoic acid
SMILESCCOC1=CC(=O)C(C(CC)C(=O)O)CC1
InChIInChI=1S/C12H18O4/c1-3-9(12(14)15)10-6-5-8(16-4-2)7-11(10)13/h7,9-10H,3-6H2,1-2H3,(H,14,15)
InChIKeyYVJNXSJFVGDBCK-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.00
Rot. Bonds5

About 2-(4-ethoxy-2-oxocyclohex-3-en-1-yl)butanoic acid

2-(4-ethoxy-2-oxocyclohex-3-en-1-yl)butanoic acid (PubChem CID 90900237) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 2-(4-ethoxy-2-oxocyclohex-3-en-1-yl)butanoic acid.

Molecular Properties

Compound Name2-(4-ethoxy-2-oxocyclohex-3-en-1-yl)butanoic acid
PubChem CID90900237
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name2-(4-ethoxy-2-oxocyclohex-3-en-1-yl)butanoic acid
SMILESCCOC1=CC(=O)C(C(CC)C(=O)O)CC1
InChIInChI=1S/C12H18O4/c1-3-9(12(14)15)10-6-5-8(16-4-2)7-11(10)13/h7,9-10H,3-6H2,1-2H3,(H,14,15)
InChIKeyYVJNXSJFVGDBCK-UHFFFAOYSA-N
XLogP2.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 3-hydroxy-5-oxo-3-cyclohexene-1-carboxylate
CID 10559379
Methyl 3-hydroxy-5-oxocyclohex-3-enecarboxylate
CID 85614494
Ethyl 3-ethoxy-5-oxocyclohex-3-ene-1-carboxylate
CID 13173137
2-Methylpropyl 3-(2-methylpropoxy)-5-oxocyclohex-3-ene-1-carboxylate
CID 11032867
3-Methoxy-5-oxocyclohex-3-ene-1-carboxylic acid
CID 19845487
3-Ethoxy-6-(4-ethoxy-2-oxocyclohex-3-en-1-yl)cyclohex-2-en-1-one
CID 24952443
3-Ethoxy-6-(3-hydroxypropyl)cyclohex-2-enone
CID 25241751
3-Ethoxy-6-(2-hydroxypropyl)cyclohex-2-en-1-one
CID 68603751
3-Ethoxy-6-(1-hydroxypropan-2-yl)cyclohex-2-en-1-one
CID 68614084
2-(2-Ethoxycyclohex-2-en-1-yl)acetic acid
CID 68701674
2-[(1R,6S)-2-ethoxy-6-ethylcyclohex-2-en-1-yl]acetic acid
CID 68711644
2-(4-Ethoxy-2-oxocyclohex-3-en-1-yl)-2-oxoacetic acid
CID 69362100

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-2-oxocyclohex-3-en-1-yl)butanoic acid?
The IUPAC name of 2-(4-ethoxy-2-oxocyclohex-3-en-1-yl)butanoic acid (CID 90900237) is 2-(4-ethoxy-2-oxocyclohex-3-en-1-yl)butanoic acid.
What is the SMILES notation for 2-(4-ethoxy-2-oxocyclohex-3-en-1-yl)butanoic acid?
The canonical SMILES for 2-(4-ethoxy-2-oxocyclohex-3-en-1-yl)butanoic acid is CCOC1=CC(=O)C(C(CC)C(=O)O)CC1.
What is the InChIKey of 2-(4-ethoxy-2-oxocyclohex-3-en-1-yl)butanoic acid?
The InChIKey is YVJNXSJFVGDBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-3-9(12(14)15)10-6-5-8(16-4-2)7-11(10)13/h7,9-10H,3-6H2,1-2H3,(H,14,15).
What are the key properties of 2-(4-ethoxy-2-oxocyclohex-3-en-1-yl)butanoic acid?
2-(4-ethoxy-2-oxocyclohex-3-en-1-yl)butanoic acid has a molecular weight of 226.27 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxy-2-oxocyclohex-3-en-1-yl)butanoic acid is sourced from PubChem (CID 90900237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).