4-tert-butyl-4-methylcyclohexa-1,5-diene-1-carbaldehyde

C12H18O — CID 163363398

IUPAC4-tert-butyl-4-methylcyclohexa-1,5-diene-1-carbaldehyde
SMILESCC(C)(C)C1(C)C=CC(C=O)=CC1
InChIInChI=1S/C12H18O/c1-11(2,3)12(4)7-5-10(9-13)6-8-12/h5-7,9H,8H2,1-4H3
InChIKeyLLUQWBVLUDXBJG-UHFFFAOYSA-N
MW178.28 g/mol
LogP3.12
Rot. Bonds1

About 4-tert-butyl-4-methylcyclohexa-1,5-diene-1-carbaldehyde

4-tert-butyl-4-methylcyclohexa-1,5-diene-1-carbaldehyde (PubChem CID 163363398) has the molecular formula C12H18O and a molecular weight of 178.28 g/mol. Its IUPAC name is 4-tert-butyl-4-methylcyclohexa-1,5-diene-1-carbaldehyde.

Molecular Properties

Compound Name4-tert-butyl-4-methylcyclohexa-1,5-diene-1-carbaldehyde
PubChem CID163363398
Molecular FormulaC12H18O
Molecular Weight178.28 g/mol
Exact Mass178.14
IUPAC Name4-tert-butyl-4-methylcyclohexa-1,5-diene-1-carbaldehyde
SMILESCC(C)(C)C1(C)C=CC(C=O)=CC1
InChIInChI=1S/C12H18O/c1-11(2,3)12(4)7-5-10(9-13)6-8-12/h5-7,9H,8H2,1-4H3
InChIKeyLLUQWBVLUDXBJG-UHFFFAOYSA-N
XLogP3.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-tert-butyl-2-iodo-5-methylcyclohexa-1,3-diene
CID 129196618
4-hydroxycyclohexa-1,5-diene-1,4-dicarbaldehyde
CID 141496247
1-fluoro-4-formylcyclohexa-2,4-diene-1-carbonitrile
CID 87720974
6-methylbicyclo[4.1.0]hepta-2,4-diene-3-carbaldehyde
CID 147217206
(4R)-4-methylcyclohexa-1,5-diene-1-carbaldehyde
CID 89362390
2,5-dimethyl-5-(trifluoromethyl)cyclohexa-1,3-diene
CID 134426503
4-(4-fluoro-3-nitrophenyl)-4-methylcyclohexa-1,5-diene-1-carbaldehyde
CID 172566220
4-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-amine
CID 162568572
(1Z,5E,8E)-4,4,8-trimethyl-7-oxocycloundeca-1,5,8-triene-1-carbaldehyde
CID 155934100
4-tert-butyl-N-(2-chloro-5-sulfamoylcyclohex-3-en-1-yl)-4-methylcyclohexa-1,5-diene-1-carboxamide
CID 143563014
2-(methoxymethyl)-5-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene
CID 152870570
(1S,7R)-8,8-dimethylbicyclo[5.1.0]octa-2,4-diene-3-carbaldehyde
CID 162404722

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-4-methylcyclohexa-1,5-diene-1-carbaldehyde?
The IUPAC name of 4-tert-butyl-4-methylcyclohexa-1,5-diene-1-carbaldehyde (CID 163363398) is 4-tert-butyl-4-methylcyclohexa-1,5-diene-1-carbaldehyde.
What is the SMILES notation for 4-tert-butyl-4-methylcyclohexa-1,5-diene-1-carbaldehyde?
The canonical SMILES for 4-tert-butyl-4-methylcyclohexa-1,5-diene-1-carbaldehyde is CC(C)(C)C1(C)C=CC(C=O)=CC1.
What is the InChIKey of 4-tert-butyl-4-methylcyclohexa-1,5-diene-1-carbaldehyde?
The InChIKey is LLUQWBVLUDXBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-11(2,3)12(4)7-5-10(9-13)6-8-12/h5-7,9H,8H2,1-4H3.
What are the key properties of 4-tert-butyl-4-methylcyclohexa-1,5-diene-1-carbaldehyde?
4-tert-butyl-4-methylcyclohexa-1,5-diene-1-carbaldehyde has a molecular weight of 178.28 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-4-methylcyclohexa-1,5-diene-1-carbaldehyde is sourced from PubChem (CID 163363398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).