6-tert-butyl-4-hydroxy-6-methylcyclohexa-1,3-diene-1-carboxylic acid

C12H18O3 — CID 141017497

IUPAC6-tert-butyl-4-hydroxy-6-methylcyclohexa-1,3-diene-1-carboxylic acid
SMILESCC(C)(C)C1(C)CC(O)=CC=C1C(=O)O
InChIInChI=1S/C12H18O3/c1-11(2,3)12(4)7-8(13)5-6-9(12)10(14)15/h5-6,13H,7H2,1-4H3,(H,14,15)
InChIKeyJULKDLJBIHRFLR-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.90
Rot. Bonds1

About 6-tert-butyl-4-hydroxy-6-methylcyclohexa-1,3-diene-1-carboxylic acid

6-tert-butyl-4-hydroxy-6-methylcyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 141017497) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 6-tert-butyl-4-hydroxy-6-methylcyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-tert-butyl-4-hydroxy-6-methylcyclohexa-1,3-diene-1-carboxylic acid
PubChem CID141017497
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name6-tert-butyl-4-hydroxy-6-methylcyclohexa-1,3-diene-1-carboxylic acid
SMILESCC(C)(C)C1(C)CC(O)=CC=C1C(=O)O
InChIInChI=1S/C12H18O3/c1-11(2,3)12(4)7-8(13)5-6-9(12)10(14)15/h5-6,13H,7H2,1-4H3,(H,14,15)
InChIKeyJULKDLJBIHRFLR-UHFFFAOYSA-N
XLogP2.90
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-Methylcyclohexa-1,3-diene-1,3,5-tricarboxylic acid
CID 237713
2-(Difluoromethyl)-5-hydroxy-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 149742514
2-Ethyl-5-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 151800288
6-Fluoro-2,2,4-trimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174883716
2-(3-Fluoroprop-2-enyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 175316000
1-Carboxy-5,5-dimethylcyclohexa-1,3-diene
CID 564584
4,6,6-Trimethyl-1,3-cyclohexadiene-1-carboxylic acid
CID 10630899
2,6,6-Trimethylcyclohexa-1,3-diene-1-carboxylic acid
CID 11194536
3,5-Di-t-butyl-cyclopentadienecarboxylic acid
CID 129806185
(2Z,4E)-5-(1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid
CID 14598178
1,3-Ditert-butyl-4-hydroxycyclohexa-2,4-diene-1-carboxylic acid
CID 20081289
1-Tert-butylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 21958183

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-4-hydroxy-6-methylcyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 6-tert-butyl-4-hydroxy-6-methylcyclohexa-1,3-diene-1-carboxylic acid (CID 141017497) is 6-tert-butyl-4-hydroxy-6-methylcyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 6-tert-butyl-4-hydroxy-6-methylcyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 6-tert-butyl-4-hydroxy-6-methylcyclohexa-1,3-diene-1-carboxylic acid is CC(C)(C)C1(C)CC(O)=CC=C1C(=O)O.
What is the InChIKey of 6-tert-butyl-4-hydroxy-6-methylcyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is JULKDLJBIHRFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-11(2,3)12(4)7-8(13)5-6-9(12)10(14)15/h5-6,13H,7H2,1-4H3,(H,14,15).
What are the key properties of 6-tert-butyl-4-hydroxy-6-methylcyclohexa-1,3-diene-1-carboxylic acid?
6-tert-butyl-4-hydroxy-6-methylcyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 210.27 g/mol, XLogP of 2.90, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-4-hydroxy-6-methylcyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 141017497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).