1-benzyl-3,5-dimethylcyclohexa-1,4-diene

C15H18 — CID 101054572

IUPAC1-benzyl-3,5-dimethylcyclohexa-1,4-diene
SMILESCC1=CC(C)C=C(Cc2ccccc2)C1
InChIInChI=1S/C15H18/c1-12-8-13(2)10-15(9-12)11-14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3
InChIKeyJHHJVDMTJIUUKQ-UHFFFAOYSA-N
MW198.31 g/mol
LogP4.14
Rot. Bonds2

About 1-benzyl-3,5-dimethylcyclohexa-1,4-diene

1-benzyl-3,5-dimethylcyclohexa-1,4-diene (PubChem CID 101054572) has the molecular formula C15H18 and a molecular weight of 198.31 g/mol. Its IUPAC name is 1-benzyl-3,5-dimethylcyclohexa-1,4-diene.

Molecular Properties

Compound Name1-benzyl-3,5-dimethylcyclohexa-1,4-diene
PubChem CID101054572
Molecular FormulaC15H18
Molecular Weight198.31 g/mol
Exact Mass198.14
IUPAC Name1-benzyl-3,5-dimethylcyclohexa-1,4-diene
SMILESCC1=CC(C)C=C(Cc2ccccc2)C1
InChIInChI=1S/C15H18/c1-12-8-13(2)10-15(9-12)11-14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3
InChIKeyJHHJVDMTJIUUKQ-UHFFFAOYSA-N
XLogP4.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 54.14
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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3,5-dimethylcyclohexa-1,4-diene?
The IUPAC name of 1-benzyl-3,5-dimethylcyclohexa-1,4-diene (CID 101054572) is 1-benzyl-3,5-dimethylcyclohexa-1,4-diene.
What is the SMILES notation for 1-benzyl-3,5-dimethylcyclohexa-1,4-diene?
The canonical SMILES for 1-benzyl-3,5-dimethylcyclohexa-1,4-diene is CC1=CC(C)C=C(Cc2ccccc2)C1.
What is the InChIKey of 1-benzyl-3,5-dimethylcyclohexa-1,4-diene?
The InChIKey is JHHJVDMTJIUUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18/c1-12-8-13(2)10-15(9-12)11-14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3.
What are the key properties of 1-benzyl-3,5-dimethylcyclohexa-1,4-diene?
1-benzyl-3,5-dimethylcyclohexa-1,4-diene has a molecular weight of 198.31 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3,5-dimethylcyclohexa-1,4-diene is sourced from PubChem (CID 101054572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).