1,3,3-trimethyl-2-oxocyclohexane-1-carboxylic acid

C10H16O3 — CID 91505237

IUPAC1,3,3-trimethyl-2-oxocyclohexane-1-carboxylic acid
SMILESCC1(C)CCCC(C)(C(=O)O)C1=O
InChIInChI=1S/C10H16O3/c1-9(2)5-4-6-10(3,7(9)11)8(12)13/h4-6H2,1-3H3,(H,12,13)
InChIKeyPOKUNJJWDKHNBG-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.86
Rot. Bonds1

About 1,3,3-trimethyl-2-oxocyclohexane-1-carboxylic acid

1,3,3-trimethyl-2-oxocyclohexane-1-carboxylic acid (PubChem CID 91505237) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is 1,3,3-trimethyl-2-oxocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1,3,3-trimethyl-2-oxocyclohexane-1-carboxylic acid
PubChem CID91505237
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name1,3,3-trimethyl-2-oxocyclohexane-1-carboxylic acid
SMILESCC1(C)CCCC(C)(C(=O)O)C1=O
InChIInChI=1S/C10H16O3/c1-9(2)5-4-6-10(3,7(9)11)8(12)13/h4-6H2,1-3H3,(H,12,13)
InChIKeyPOKUNJJWDKHNBG-UHFFFAOYSA-N
XLogP1.86
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.86
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 1,3,3-trimethyl-2-oxocyclohexane-1-carboxylic acid?
The IUPAC name of 1,3,3-trimethyl-2-oxocyclohexane-1-carboxylic acid (CID 91505237) is 1,3,3-trimethyl-2-oxocyclohexane-1-carboxylic acid.
What is the SMILES notation for 1,3,3-trimethyl-2-oxocyclohexane-1-carboxylic acid?
The canonical SMILES for 1,3,3-trimethyl-2-oxocyclohexane-1-carboxylic acid is CC1(C)CCCC(C)(C(=O)O)C1=O.
What is the InChIKey of 1,3,3-trimethyl-2-oxocyclohexane-1-carboxylic acid?
The InChIKey is POKUNJJWDKHNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-9(2)5-4-6-10(3,7(9)11)8(12)13/h4-6H2,1-3H3,(H,12,13).
What are the key properties of 1,3,3-trimethyl-2-oxocyclohexane-1-carboxylic acid?
1,3,3-trimethyl-2-oxocyclohexane-1-carboxylic acid has a molecular weight of 184.23 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-trimethyl-2-oxocyclohexane-1-carboxylic acid is sourced from PubChem (CID 91505237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).