6-tert-butyl-1-hydroxy-4-methylcyclohexa-2,4-diene-1-carbaldehyde

C12H18O2 — CID 139799810

IUPAC6-tert-butyl-1-hydroxy-4-methylcyclohexa-2,4-diene-1-carbaldehyde
SMILESCC1=CC(C(C)(C)C)C(O)(C=O)C=C1
InChIInChI=1S/C12H18O2/c1-9-5-6-12(14,8-13)10(7-9)11(2,3)4/h5-8,10,14H,1-4H3
InChIKeyHNZPJMSGSVEPOA-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.09
Rot. Bonds1

About 6-tert-butyl-1-hydroxy-4-methylcyclohexa-2,4-diene-1-carbaldehyde

6-tert-butyl-1-hydroxy-4-methylcyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 139799810) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 6-tert-butyl-1-hydroxy-4-methylcyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name6-tert-butyl-1-hydroxy-4-methylcyclohexa-2,4-diene-1-carbaldehyde
PubChem CID139799810
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name6-tert-butyl-1-hydroxy-4-methylcyclohexa-2,4-diene-1-carbaldehyde
SMILESCC1=CC(C(C)(C)C)C(O)(C=O)C=C1
InChIInChI=1S/C12H18O2/c1-9-5-6-12(14,8-13)10(7-9)11(2,3)4/h5-8,10,14H,1-4H3
InChIKeyHNZPJMSGSVEPOA-UHFFFAOYSA-N
XLogP2.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

6-tert-butyl-3,6-dimethylcyclohexa-2,4-dien-1-ol
CID 23160401
6-fluoro-1,4-dimethylcyclohexa-2,4-dien-1-ol
CID 174534272
1,4-dimethyl-6-nitrocyclohexa-2,4-dien-1-ol
CID 150679353
3,6-dimethyl-6-sulfanylcyclohexa-2,4-dien-1-ol
CID 87698973
2,6-dihydroxy-1,4-dimethylcyclohexa-2,4-diene-1-carbaldehyde
CID 131713934
6-(aminomethyl)-1,4-dimethylcyclohexa-2,4-dien-1-ol
CID 70419112
1-hydroxy-4-methylcyclohexa-2,4-diene-1,2-dicarbaldehyde
CID 150206567
6-bromo-1,4-dimethylcyclohexa-2,4-diene-1-carboxylic acid
CID 176910476
1,4-dimethylcyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 22496637
3-methylcyclopenta-2,4-diene-1-carbaldehyde
CID 131862306
5,6-ditert-butyl-5-hydroxycyclohexa-1,3-diene-1-carbaldehyde
CID 87526646
6-amino-3,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid
CID 88712152

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-1-hydroxy-4-methylcyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of 6-tert-butyl-1-hydroxy-4-methylcyclohexa-2,4-diene-1-carbaldehyde (CID 139799810) is 6-tert-butyl-1-hydroxy-4-methylcyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 6-tert-butyl-1-hydroxy-4-methylcyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for 6-tert-butyl-1-hydroxy-4-methylcyclohexa-2,4-diene-1-carbaldehyde is CC1=CC(C(C)(C)C)C(O)(C=O)C=C1.
What is the InChIKey of 6-tert-butyl-1-hydroxy-4-methylcyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is HNZPJMSGSVEPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-9-5-6-12(14,8-13)10(7-9)11(2,3)4/h5-8,10,14H,1-4H3.
What are the key properties of 6-tert-butyl-1-hydroxy-4-methylcyclohexa-2,4-diene-1-carbaldehyde?
6-tert-butyl-1-hydroxy-4-methylcyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 194.27 g/mol, XLogP of 2.09, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-1-hydroxy-4-methylcyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 139799810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).