2,4,6-trimethyl-5,6-diphenylcyclohexa-2,4-diene-1-carboxylic acid

C22H22O2 — CID 129248344

IUPAC2,4,6-trimethyl-5,6-diphenylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1=CC(C)=C(c2ccccc2)C(C)(c2ccccc2)C1C(=O)O
InChIInChI=1S/C22H22O2/c1-15-14-16(2)20(21(23)24)22(3,18-12-8-5-9-13-18)19(15)17-10-6-4-7-11-17/h4-14,20H,1-3H3,(H,23,24)
InChIKeyPDFZEJYFORAULO-UHFFFAOYSA-N
MW318.42 g/mol
LogP5.08
Rot. Bonds3

About 2,4,6-trimethyl-5,6-diphenylcyclohexa-2,4-diene-1-carboxylic acid

2,4,6-trimethyl-5,6-diphenylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 129248344) has the molecular formula C22H22O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 2,4,6-trimethyl-5,6-diphenylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name2,4,6-trimethyl-5,6-diphenylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID129248344
Molecular FormulaC22H22O2
Molecular Weight318.42 g/mol
Exact Mass318.16
IUPAC Name2,4,6-trimethyl-5,6-diphenylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1=CC(C)=C(c2ccccc2)C(C)(c2ccccc2)C1C(=O)O
InChIInChI=1S/C22H22O2/c1-15-14-16(2)20(21(23)24)22(3,18-12-8-5-9-13-18)19(15)17-10-6-4-7-11-17/h4-14,20H,1-3H3,(H,23,24)
InChIKeyPDFZEJYFORAULO-UHFFFAOYSA-N
XLogP5.08
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.42
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-trimethyl-5,6-diphenylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 2,4,6-trimethyl-5,6-diphenylcyclohexa-2,4-diene-1-carboxylic acid (CID 129248344) is 2,4,6-trimethyl-5,6-diphenylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 2,4,6-trimethyl-5,6-diphenylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 2,4,6-trimethyl-5,6-diphenylcyclohexa-2,4-diene-1-carboxylic acid is CC1=CC(C)=C(c2ccccc2)C(C)(c2ccccc2)C1C(=O)O.
What is the InChIKey of 2,4,6-trimethyl-5,6-diphenylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is PDFZEJYFORAULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O2/c1-15-14-16(2)20(21(23)24)22(3,18-12-8-5-9-13-18)19(15)17-10-6-4-7-11-17/h4-14,20H,1-3H3,(H,23,24).
What are the key properties of 2,4,6-trimethyl-5,6-diphenylcyclohexa-2,4-diene-1-carboxylic acid?
2,4,6-trimethyl-5,6-diphenylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 318.42 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethyl-5,6-diphenylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 129248344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).