4,6,6-trimethylcyclohexa-1,3-diene-1-carboxylic acid

C10H14O2 — CID 10630899

IUPAC4,6,6-trimethylcyclohexa-1,3-diene-1-carboxylic acid
SMILESCC1=CC=C(C(=O)O)C(C)(C)C1
InChIInChI=1S/C10H14O2/c1-7-4-5-8(9(11)12)10(2,3)6-7/h4-5H,6H2,1-3H3,(H,11,12)
InChIKeyJMRZNNKUYHPWKL-UHFFFAOYSA-N
MW166.22 g/mol
LogP2.37
Rot. Bonds1

About 4,6,6-trimethylcyclohexa-1,3-diene-1-carboxylic acid

4,6,6-trimethylcyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 10630899) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 4,6,6-trimethylcyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name4,6,6-trimethylcyclohexa-1,3-diene-1-carboxylic acid
PubChem CID10630899
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name4,6,6-trimethylcyclohexa-1,3-diene-1-carboxylic acid
SMILESCC1=CC=C(C(=O)O)C(C)(C)C1
InChIInChI=1S/C10H14O2/c1-7-4-5-8(9(11)12)10(2,3)6-7/h4-5H,6H2,1-3H3,(H,11,12)
InChIKeyJMRZNNKUYHPWKL-UHFFFAOYSA-N
XLogP2.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,6,6-trimethylcyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 4,6,6-trimethylcyclohexa-1,3-diene-1-carboxylic acid (CID 10630899) is 4,6,6-trimethylcyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 4,6,6-trimethylcyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 4,6,6-trimethylcyclohexa-1,3-diene-1-carboxylic acid is CC1=CC=C(C(=O)O)C(C)(C)C1.
What is the InChIKey of 4,6,6-trimethylcyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is JMRZNNKUYHPWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-7-4-5-8(9(11)12)10(2,3)6-7/h4-5H,6H2,1-3H3,(H,11,12).
What are the key properties of 4,6,6-trimethylcyclohexa-1,3-diene-1-carboxylic acid?
4,6,6-trimethylcyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 166.22 g/mol, XLogP of 2.37, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,6-trimethylcyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 10630899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).