2,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylic acid

C9H12O3 — CID 20537883

IUPAC2,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylic acid
SMILESCC1=CC(=O)CC(C)C1C(=O)O
InChIInChI=1S/C9H12O3/c1-5-3-7(10)4-6(2)8(5)9(11)12/h3,6,8H,4H2,1-2H3,(H,11,12)
InChIKeyLEZCAFSGNSULME-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.24
Rot. Bonds1

About 2,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylic acid

2,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylic acid (PubChem CID 20537883) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 2,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name2,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylic acid
PubChem CID20537883
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name2,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylic acid
SMILESCC1=CC(=O)CC(C)C1C(=O)O
InChIInChI=1S/C9H12O3/c1-5-3-7(10)4-6(2)8(5)9(11)12/h3,6,8H,4H2,1-2H3,(H,11,12)
InChIKeyLEZCAFSGNSULME-UHFFFAOYSA-N
XLogP1.24
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylic acid?
The IUPAC name of 2,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylic acid (CID 20537883) is 2,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylic acid.
What is the SMILES notation for 2,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylic acid?
The canonical SMILES for 2,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylic acid is CC1=CC(=O)CC(C)C1C(=O)O.
What is the InChIKey of 2,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylic acid?
The InChIKey is LEZCAFSGNSULME-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-5-3-7(10)4-6(2)8(5)9(11)12/h3,6,8H,4H2,1-2H3,(H,11,12).
What are the key properties of 2,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylic acid?
2,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylic acid has a molecular weight of 168.19 g/mol, XLogP of 1.24, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylic acid is sourced from PubChem (CID 20537883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).