3-methoxy-5-oxocyclohex-3-ene-1-carboxylic acid

C8H10O4 — CID 19845487

IUPAC3-methoxy-5-oxocyclohex-3-ene-1-carboxylic acid
SMILESCOC1=CC(=O)CC(C(=O)O)C1
InChIInChI=1S/C8H10O4/c1-12-7-3-5(8(10)11)2-6(9)4-7/h4-5H,2-3H2,1H3,(H,10,11)
InChIKeyBKHQMEKQAGIFLU-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.58
Rot. Bonds2

About 3-methoxy-5-oxocyclohex-3-ene-1-carboxylic acid

3-methoxy-5-oxocyclohex-3-ene-1-carboxylic acid (PubChem CID 19845487) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is 3-methoxy-5-oxocyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name3-methoxy-5-oxocyclohex-3-ene-1-carboxylic acid
PubChem CID19845487
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name3-methoxy-5-oxocyclohex-3-ene-1-carboxylic acid
SMILESCOC1=CC(=O)CC(C(=O)O)C1
InChIInChI=1S/C8H10O4/c1-12-7-3-5(8(10)11)2-6(9)4-7/h4-5H,2-3H2,1H3,(H,10,11)
InChIKeyBKHQMEKQAGIFLU-UHFFFAOYSA-N
XLogP0.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-oxocyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 3-methoxy-5-oxocyclohex-3-ene-1-carboxylic acid (CID 19845487) is 3-methoxy-5-oxocyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 3-methoxy-5-oxocyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 3-methoxy-5-oxocyclohex-3-ene-1-carboxylic acid is COC1=CC(=O)CC(C(=O)O)C1.
What is the InChIKey of 3-methoxy-5-oxocyclohex-3-ene-1-carboxylic acid?
The InChIKey is BKHQMEKQAGIFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-12-7-3-5(8(10)11)2-6(9)4-7/h4-5H,2-3H2,1H3,(H,10,11).
What are the key properties of 3-methoxy-5-oxocyclohex-3-ene-1-carboxylic acid?
3-methoxy-5-oxocyclohex-3-ene-1-carboxylic acid has a molecular weight of 170.16 g/mol, XLogP of 0.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-oxocyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 19845487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).