(6-tert-butylcyclohexa-1,4-dien-1-yl)methylbenzene

C17H22 — CID 91807298

IUPAC(6-tert-butylcyclohexa-1,4-dien-1-yl)methylbenzene
SMILESCC(C)(C)C1C=CCC=C1Cc1ccccc1
InChIInChI=1S/C17H22/c1-17(2,3)16-12-8-7-11-15(16)13-14-9-5-4-6-10-14/h4-6,8-12,16H,7,13H2,1-3H3
InChIKeyJPHNZMLKWXXPQM-UHFFFAOYSA-N
MW226.36 g/mol
LogP4.78
Rot. Bonds2

About (6-tert-butylcyclohexa-1,4-dien-1-yl)methylbenzene

(6-tert-butylcyclohexa-1,4-dien-1-yl)methylbenzene (PubChem CID 91807298) has the molecular formula C17H22 and a molecular weight of 226.36 g/mol. Its IUPAC name is (6-tert-butylcyclohexa-1,4-dien-1-yl)methylbenzene.

Molecular Properties

Compound Name(6-tert-butylcyclohexa-1,4-dien-1-yl)methylbenzene
PubChem CID91807298
Molecular FormulaC17H22
Molecular Weight226.36 g/mol
Exact Mass226.17
IUPAC Name(6-tert-butylcyclohexa-1,4-dien-1-yl)methylbenzene
SMILESCC(C)(C)C1C=CCC=C1Cc1ccccc1
InChIInChI=1S/C17H22/c1-17(2,3)16-12-8-7-11-15(16)13-14-9-5-4-6-10-14/h4-6,8-12,16H,7,13H2,1-3H3
InChIKeyJPHNZMLKWXXPQM-UHFFFAOYSA-N
XLogP4.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-benzylcycloprop-2-en-1-ol
CID 18539682
6-benzyl-3-tert-butyl-3H-pyridin-2-one
CID 58949526
(2-benzylcyclobut-2-en-1-yl)benzene
CID 174460229
2,5-dibenzylbicyclo[2.2.1]hepta-2,5-diene
CID 72751281
phenyl(113C)methylbenzene
CID 11194569
1,4-dibenzylbenzene;ethane
CID 91406396
1-benzyl-4-[(4-benzylphenyl)methyl]benzene;1,4-dibenzylbenzene;ethane
CID 158067654
2-benzylcyclobut-2-ene-1-carbaldehyde
CID 174758677
(1R,2S,3S,6R,7R,8S)-4-benzyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-diol
CID 10989279
benzylbenzene;ethane;methanamine
CID 54117827
benzylbenzene;methoxymethane
CID 161110966
benzyl(ditert-butyl)azanium
CID 58320117

Frequently Asked Questions

What is the IUPAC name of (6-tert-butylcyclohexa-1,4-dien-1-yl)methylbenzene?
The IUPAC name of (6-tert-butylcyclohexa-1,4-dien-1-yl)methylbenzene (CID 91807298) is (6-tert-butylcyclohexa-1,4-dien-1-yl)methylbenzene.
What is the SMILES notation for (6-tert-butylcyclohexa-1,4-dien-1-yl)methylbenzene?
The canonical SMILES for (6-tert-butylcyclohexa-1,4-dien-1-yl)methylbenzene is CC(C)(C)C1C=CCC=C1Cc1ccccc1.
What is the InChIKey of (6-tert-butylcyclohexa-1,4-dien-1-yl)methylbenzene?
The InChIKey is JPHNZMLKWXXPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22/c1-17(2,3)16-12-8-7-11-15(16)13-14-9-5-4-6-10-14/h4-6,8-12,16H,7,13H2,1-3H3.
What are the key properties of (6-tert-butylcyclohexa-1,4-dien-1-yl)methylbenzene?
(6-tert-butylcyclohexa-1,4-dien-1-yl)methylbenzene has a molecular weight of 226.36 g/mol, XLogP of 4.78, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (6-tert-butylcyclohexa-1,4-dien-1-yl)methylbenzene is sourced from PubChem (CID 91807298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).