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

C9H12O4 — CID 118689658

IUPAC3-ethoxy-5-oxocyclohex-3-ene-1-carboxylic acid
SMILESCCOC1=CC(=O)CC(C(=O)O)C1
InChIInChI=1S/C9H12O4/c1-2-13-8-4-6(9(11)12)3-7(10)5-8/h5-6H,2-4H2,1H3,(H,11,12)
InChIKeyNFBDPOUUISOSFQ-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.97
Rot. Bonds3

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

3-ethoxy-5-oxocyclohex-3-ene-1-carboxylic acid (PubChem CID 118689658) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 3-ethoxy-5-oxocyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name3-ethoxy-5-oxocyclohex-3-ene-1-carboxylic acid
PubChem CID118689658
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name3-ethoxy-5-oxocyclohex-3-ene-1-carboxylic acid
SMILESCCOC1=CC(=O)CC(C(=O)O)C1
InChIInChI=1S/C9H12O4/c1-2-13-8-4-6(9(11)12)3-7(10)5-8/h5-6H,2-4H2,1H3,(H,11,12)
InChIKeyNFBDPOUUISOSFQ-UHFFFAOYSA-N
XLogP0.97
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-5-oxocyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 3-ethoxy-5-oxocyclohex-3-ene-1-carboxylic acid (CID 118689658) is 3-ethoxy-5-oxocyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 3-ethoxy-5-oxocyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 3-ethoxy-5-oxocyclohex-3-ene-1-carboxylic acid is CCOC1=CC(=O)CC(C(=O)O)C1.
What is the InChIKey of 3-ethoxy-5-oxocyclohex-3-ene-1-carboxylic acid?
The InChIKey is NFBDPOUUISOSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-2-13-8-4-6(9(11)12)3-7(10)5-8/h5-6H,2-4H2,1H3,(H,11,12).
What are the key properties of 3-ethoxy-5-oxocyclohex-3-ene-1-carboxylic acid?
3-ethoxy-5-oxocyclohex-3-ene-1-carboxylic acid has a molecular weight of 184.19 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-5-oxocyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 118689658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).