2,6,6-trimethyl-3-oxocyclohexene-1-carboxylic acid

C10H14O3 — CID 15377700

IUPAC2,6,6-trimethyl-3-oxocyclohexene-1-carboxylic acid
SMILESCC1=C(C(=O)O)C(C)(C)CCC1=O
InChIInChI=1S/C10H14O3/c1-6-7(11)4-5-10(2,3)8(6)9(12)13/h4-5H2,1-3H3,(H,12,13)
InChIKeyNCJFEURQKCATER-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.78
Rot. Bonds1

About 2,6,6-trimethyl-3-oxocyclohexene-1-carboxylic acid

2,6,6-trimethyl-3-oxocyclohexene-1-carboxylic acid (PubChem CID 15377700) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 2,6,6-trimethyl-3-oxocyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2,6,6-trimethyl-3-oxocyclohexene-1-carboxylic acid
PubChem CID15377700
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name2,6,6-trimethyl-3-oxocyclohexene-1-carboxylic acid
SMILESCC1=C(C(=O)O)C(C)(C)CCC1=O
InChIInChI=1S/C10H14O3/c1-6-7(11)4-5-10(2,3)8(6)9(12)13/h4-5H2,1-3H3,(H,12,13)
InChIKeyNCJFEURQKCATER-UHFFFAOYSA-N
XLogP1.78
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,6,6-trimethyl-3-oxocyclohexene-1-carboxylic acid?
The IUPAC name of 2,6,6-trimethyl-3-oxocyclohexene-1-carboxylic acid (CID 15377700) is 2,6,6-trimethyl-3-oxocyclohexene-1-carboxylic acid.
What is the SMILES notation for 2,6,6-trimethyl-3-oxocyclohexene-1-carboxylic acid?
The canonical SMILES for 2,6,6-trimethyl-3-oxocyclohexene-1-carboxylic acid is CC1=C(C(=O)O)C(C)(C)CCC1=O.
What is the InChIKey of 2,6,6-trimethyl-3-oxocyclohexene-1-carboxylic acid?
The InChIKey is NCJFEURQKCATER-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-6-7(11)4-5-10(2,3)8(6)9(12)13/h4-5H2,1-3H3,(H,12,13).
What are the key properties of 2,6,6-trimethyl-3-oxocyclohexene-1-carboxylic acid?
2,6,6-trimethyl-3-oxocyclohexene-1-carboxylic acid has a molecular weight of 182.22 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,6-trimethyl-3-oxocyclohexene-1-carboxylic acid is sourced from PubChem (CID 15377700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).