2,4,4-trimethylcyclohexa-1,5-diene-1-carboxylic acid

C10H14O2 — CID 151392692

IUPAC2,4,4-trimethylcyclohexa-1,5-diene-1-carboxylic acid
SMILESCC1=C(C(=O)O)C=CC(C)(C)C1
InChIInChI=1S/C10H14O2/c1-7-6-10(2,3)5-4-8(7)9(11)12/h4-5H,6H2,1-3H3,(H,11,12)
InChIKeyOUTVJWKJQPOSMU-UHFFFAOYSA-N
MW166.22 g/mol
LogP2.37
Rot. Bonds1

About 2,4,4-trimethylcyclohexa-1,5-diene-1-carboxylic acid

2,4,4-trimethylcyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 151392692) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 2,4,4-trimethylcyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name2,4,4-trimethylcyclohexa-1,5-diene-1-carboxylic acid
PubChem CID151392692
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name2,4,4-trimethylcyclohexa-1,5-diene-1-carboxylic acid
SMILESCC1=C(C(=O)O)C=CC(C)(C)C1
InChIInChI=1S/C10H14O2/c1-7-6-10(2,3)5-4-8(7)9(11)12/h4-5H,6H2,1-3H3,(H,11,12)
InChIKeyOUTVJWKJQPOSMU-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 2,4,4-trimethylcyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 2,4,4-trimethylcyclohexa-1,5-diene-1-carboxylic acid (CID 151392692) is 2,4,4-trimethylcyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 2,4,4-trimethylcyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 2,4,4-trimethylcyclohexa-1,5-diene-1-carboxylic acid is CC1=C(C(=O)O)C=CC(C)(C)C1.
What is the InChIKey of 2,4,4-trimethylcyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is OUTVJWKJQPOSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-7-6-10(2,3)5-4-8(7)9(11)12/h4-5H,6H2,1-3H3,(H,11,12).
What are the key properties of 2,4,4-trimethylcyclohexa-1,5-diene-1-carboxylic acid?
2,4,4-trimethylcyclohexa-1,5-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 2,4,4-trimethylcyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 151392692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).