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

C15H24O3 — CID 21116373

IUPAC5,6-ditert-butyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid
SMILESCC(C)(C)C1=CC=CC(C(=O)O)C1(O)C(C)(C)C
InChIInChI=1S/C15H24O3/c1-13(2,3)11-9-7-8-10(12(16)17)15(11,18)14(4,5)6/h7-10,18H,1-6H3,(H,16,17)
InChIKeyPMQWTSCWKOZVCT-UHFFFAOYSA-N
MW252.35 g/mol
LogP3.01
Rot. Bonds1

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

5,6-ditert-butyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 21116373) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 5,6-ditert-butyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name5,6-ditert-butyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid
PubChem CID21116373
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name5,6-ditert-butyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid
SMILESCC(C)(C)C1=CC=CC(C(=O)O)C1(O)C(C)(C)C
InChIInChI=1S/C15H24O3/c1-13(2,3)11-9-7-8-10(12(16)17)15(11,18)14(4,5)6/h7-10,18H,1-6H3,(H,16,17)
InChIKeyPMQWTSCWKOZVCT-UHFFFAOYSA-N
XLogP3.01
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,6-ditert-butyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 5,6-ditert-butyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid (CID 21116373) is 5,6-ditert-butyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 5,6-ditert-butyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 5,6-ditert-butyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid is CC(C)(C)C1=CC=CC(C(=O)O)C1(O)C(C)(C)C.
What is the InChIKey of 5,6-ditert-butyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is PMQWTSCWKOZVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-13(2,3)11-9-7-8-10(12(16)17)15(11,18)14(4,5)6/h7-10,18H,1-6H3,(H,16,17).
What are the key properties of 5,6-ditert-butyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid?
5,6-ditert-butyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 252.35 g/mol, XLogP of 3.01, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-ditert-butyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 21116373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).