2,4-ditert-butyl-4-hydroxy-6-methylcyclohexa-2,5-diene-1-carboxylic acid

C16H26O3 — CID 18676254

IUPAC2,4-ditert-butyl-4-hydroxy-6-methylcyclohexa-2,5-diene-1-carboxylic acid
SMILESCC1=CC(O)(C(C)(C)C)C=C(C(C)(C)C)C1C(=O)O
InChIInChI=1S/C16H26O3/c1-10-8-16(19,15(5,6)7)9-11(14(2,3)4)12(10)13(17)18/h8-9,12,19H,1-7H3,(H,17,18)
InChIKeyWFIUMBJQZGUOPS-UHFFFAOYSA-N
MW266.38 g/mol
LogP3.40
Rot. Bonds1

About 2,4-ditert-butyl-4-hydroxy-6-methylcyclohexa-2,5-diene-1-carboxylic acid

2,4-ditert-butyl-4-hydroxy-6-methylcyclohexa-2,5-diene-1-carboxylic acid (PubChem CID 18676254) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is 2,4-ditert-butyl-4-hydroxy-6-methylcyclohexa-2,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name2,4-ditert-butyl-4-hydroxy-6-methylcyclohexa-2,5-diene-1-carboxylic acid
PubChem CID18676254
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name2,4-ditert-butyl-4-hydroxy-6-methylcyclohexa-2,5-diene-1-carboxylic acid
SMILESCC1=CC(O)(C(C)(C)C)C=C(C(C)(C)C)C1C(=O)O
InChIInChI=1S/C16H26O3/c1-10-8-16(19,15(5,6)7)9-11(14(2,3)4)12(10)13(17)18/h8-9,12,19H,1-7H3,(H,17,18)
InChIKeyWFIUMBJQZGUOPS-UHFFFAOYSA-N
XLogP3.40
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2,4-ditert-butyl-4-hydroxy-6-methylcyclohexa-2,5-diene-1-carboxylic acid?
The IUPAC name of 2,4-ditert-butyl-4-hydroxy-6-methylcyclohexa-2,5-diene-1-carboxylic acid (CID 18676254) is 2,4-ditert-butyl-4-hydroxy-6-methylcyclohexa-2,5-diene-1-carboxylic acid.
What is the SMILES notation for 2,4-ditert-butyl-4-hydroxy-6-methylcyclohexa-2,5-diene-1-carboxylic acid?
The canonical SMILES for 2,4-ditert-butyl-4-hydroxy-6-methylcyclohexa-2,5-diene-1-carboxylic acid is CC1=CC(O)(C(C)(C)C)C=C(C(C)(C)C)C1C(=O)O.
What is the InChIKey of 2,4-ditert-butyl-4-hydroxy-6-methylcyclohexa-2,5-diene-1-carboxylic acid?
The InChIKey is WFIUMBJQZGUOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3/c1-10-8-16(19,15(5,6)7)9-11(14(2,3)4)12(10)13(17)18/h8-9,12,19H,1-7H3,(H,17,18).
What are the key properties of 2,4-ditert-butyl-4-hydroxy-6-methylcyclohexa-2,5-diene-1-carboxylic acid?
2,4-ditert-butyl-4-hydroxy-6-methylcyclohexa-2,5-diene-1-carboxylic acid has a molecular weight of 266.38 g/mol, XLogP of 3.40, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-4-hydroxy-6-methylcyclohexa-2,5-diene-1-carboxylic acid is sourced from PubChem (CID 18676254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).