1,2,2-trimethylcyclohex-3-ene-1-carboxylic acid

C10H16O2 — CID 90472881

IUPAC1,2,2-trimethylcyclohex-3-ene-1-carboxylic acid
SMILESCC1(C)C=CCCC1(C)C(=O)O
InChIInChI=1S/C10H16O2/c1-9(2)6-4-5-7-10(9,3)8(11)12/h4,6H,5,7H2,1-3H3,(H,11,12)
InChIKeyOOYQTUPKUUWGES-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.45
Rot. Bonds1

About 1,2,2-trimethylcyclohex-3-ene-1-carboxylic acid

1,2,2-trimethylcyclohex-3-ene-1-carboxylic acid (PubChem CID 90472881) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 1,2,2-trimethylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name1,2,2-trimethylcyclohex-3-ene-1-carboxylic acid
PubChem CID90472881
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name1,2,2-trimethylcyclohex-3-ene-1-carboxylic acid
SMILESCC1(C)C=CCCC1(C)C(=O)O
InChIInChI=1S/C10H16O2/c1-9(2)6-4-5-7-10(9,3)8(11)12/h4,6H,5,7H2,1-3H3,(H,11,12)
InChIKeyOOYQTUPKUUWGES-UHFFFAOYSA-N
XLogP2.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,2-trimethylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 1,2,2-trimethylcyclohex-3-ene-1-carboxylic acid (CID 90472881) is 1,2,2-trimethylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 1,2,2-trimethylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 1,2,2-trimethylcyclohex-3-ene-1-carboxylic acid is CC1(C)C=CCCC1(C)C(=O)O.
What is the InChIKey of 1,2,2-trimethylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is OOYQTUPKUUWGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-9(2)6-4-5-7-10(9,3)8(11)12/h4,6H,5,7H2,1-3H3,(H,11,12).
What are the key properties of 1,2,2-trimethylcyclohex-3-ene-1-carboxylic acid?
1,2,2-trimethylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 168.24 g/mol, XLogP of 2.45, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2-trimethylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 90472881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).