1-ethyl-6-methyl-2-oxocyclohex-3-ene-1-carboxylic acid

C10H14O3 — CID 57240110

IUPAC1-ethyl-6-methyl-2-oxocyclohex-3-ene-1-carboxylic acid
SMILESCCC1(C(=O)O)C(=O)C=CCC1C
InChIInChI=1S/C10H14O3/c1-3-10(9(12)13)7(2)5-4-6-8(10)11/h4,6-7H,3,5H2,1-2H3,(H,12,13)
InChIKeyOTXZIRKZOKDMBD-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.63
Rot. Bonds2

About 1-ethyl-6-methyl-2-oxocyclohex-3-ene-1-carboxylic acid

1-ethyl-6-methyl-2-oxocyclohex-3-ene-1-carboxylic acid (PubChem CID 57240110) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 1-ethyl-6-methyl-2-oxocyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-6-methyl-2-oxocyclohex-3-ene-1-carboxylic acid
PubChem CID57240110
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name1-ethyl-6-methyl-2-oxocyclohex-3-ene-1-carboxylic acid
SMILESCCC1(C(=O)O)C(=O)C=CCC1C
InChIInChI=1S/C10H14O3/c1-3-10(9(12)13)7(2)5-4-6-8(10)11/h4,6-7H,3,5H2,1-2H3,(H,12,13)
InChIKeyOTXZIRKZOKDMBD-UHFFFAOYSA-N
XLogP1.63
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-methyl-2-oxocyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 1-ethyl-6-methyl-2-oxocyclohex-3-ene-1-carboxylic acid (CID 57240110) is 1-ethyl-6-methyl-2-oxocyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 1-ethyl-6-methyl-2-oxocyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 1-ethyl-6-methyl-2-oxocyclohex-3-ene-1-carboxylic acid is CCC1(C(=O)O)C(=O)C=CCC1C.
What is the InChIKey of 1-ethyl-6-methyl-2-oxocyclohex-3-ene-1-carboxylic acid?
The InChIKey is OTXZIRKZOKDMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-3-10(9(12)13)7(2)5-4-6-8(10)11/h4,6-7H,3,5H2,1-2H3,(H,12,13).
What are the key properties of 1-ethyl-6-methyl-2-oxocyclohex-3-ene-1-carboxylic acid?
1-ethyl-6-methyl-2-oxocyclohex-3-ene-1-carboxylic acid has a molecular weight of 182.22 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-methyl-2-oxocyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 57240110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).