3,4-ditert-butyl-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid

C15H24O3 — CID 67848238

IUPAC3,4-ditert-butyl-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid
SMILESCC(C)(C)C1C=C(C(=O)O)C=CC1(O)C(C)(C)C
InChIInChI=1S/C15H24O3/c1-13(2,3)11-9-10(12(16)17)7-8-15(11,18)14(4,5)6/h7-9,11,18H,1-6H3,(H,16,17)
InChIKeyWEHAHLFEXQNFOJ-UHFFFAOYSA-N
MW252.35 g/mol
LogP3.01
Rot. Bonds1

About 3,4-ditert-butyl-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid

3,4-ditert-butyl-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 67848238) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 3,4-ditert-butyl-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name3,4-ditert-butyl-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid
PubChem CID67848238
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name3,4-ditert-butyl-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid
SMILESCC(C)(C)C1C=C(C(=O)O)C=CC1(O)C(C)(C)C
InChIInChI=1S/C15H24O3/c1-13(2,3)11-9-10(12(16)17)7-8-15(11,18)14(4,5)6/h7-9,11,18H,1-6H3,(H,16,17)
InChIKeyWEHAHLFEXQNFOJ-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 3,4-ditert-butyl-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 3,4-ditert-butyl-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid (CID 67848238) is 3,4-ditert-butyl-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 3,4-ditert-butyl-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 3,4-ditert-butyl-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid is CC(C)(C)C1C=C(C(=O)O)C=CC1(O)C(C)(C)C.
What is the InChIKey of 3,4-ditert-butyl-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is WEHAHLFEXQNFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-13(2,3)11-9-10(12(16)17)7-8-15(11,18)14(4,5)6/h7-9,11,18H,1-6H3,(H,16,17).
What are the key properties of 3,4-ditert-butyl-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid?
3,4-ditert-butyl-4-hydroxycyclohexa-1,5-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 3,4-ditert-butyl-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 67848238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).