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

C11H16O4 — CID 123805338

IUPAC3-(2-methoxy-4-oxocyclohex-2-en-1-yl)butanoic acid
SMILESCOC1=CC(=O)CCC1C(C)CC(=O)O
InChIInChI=1S/C11H16O4/c1-7(5-11(13)14)9-4-3-8(12)6-10(9)15-2/h6-7,9H,3-5H2,1-2H3,(H,13,14)
InChIKeyKCESTRLDWWMOLB-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.61
Rot. Bonds4

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

3-(2-methoxy-4-oxocyclohex-2-en-1-yl)butanoic acid (PubChem CID 123805338) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 3-(2-methoxy-4-oxocyclohex-2-en-1-yl)butanoic acid.

Molecular Properties

Compound Name3-(2-methoxy-4-oxocyclohex-2-en-1-yl)butanoic acid
PubChem CID123805338
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name3-(2-methoxy-4-oxocyclohex-2-en-1-yl)butanoic acid
SMILESCOC1=CC(=O)CCC1C(C)CC(=O)O
InChIInChI=1S/C11H16O4/c1-7(5-11(13)14)9-4-3-8(12)6-10(9)15-2/h6-7,9H,3-5H2,1-2H3,(H,13,14)
InChIKeyKCESTRLDWWMOLB-UHFFFAOYSA-N
XLogP1.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-4-oxocyclohex-2-en-1-yl)butanoic acid?
The IUPAC name of 3-(2-methoxy-4-oxocyclohex-2-en-1-yl)butanoic acid (CID 123805338) is 3-(2-methoxy-4-oxocyclohex-2-en-1-yl)butanoic acid.
What is the SMILES notation for 3-(2-methoxy-4-oxocyclohex-2-en-1-yl)butanoic acid?
The canonical SMILES for 3-(2-methoxy-4-oxocyclohex-2-en-1-yl)butanoic acid is COC1=CC(=O)CCC1C(C)CC(=O)O.
What is the InChIKey of 3-(2-methoxy-4-oxocyclohex-2-en-1-yl)butanoic acid?
The InChIKey is KCESTRLDWWMOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-7(5-11(13)14)9-4-3-8(12)6-10(9)15-2/h6-7,9H,3-5H2,1-2H3,(H,13,14).
What are the key properties of 3-(2-methoxy-4-oxocyclohex-2-en-1-yl)butanoic acid?
3-(2-methoxy-4-oxocyclohex-2-en-1-yl)butanoic acid has a molecular weight of 212.24 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-4-oxocyclohex-2-en-1-yl)butanoic acid is sourced from PubChem (CID 123805338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).