3,3-dimethyl-6-phenylcyclohexa-1,4-diene

C14H16 — CID 22450605

IUPAC3,3-dimethyl-6-phenylcyclohexa-1,4-diene
SMILESCC1(C)C=CC(c2ccccc2)C=C1
InChIInChI=1S/C14H16/c1-14(2)10-8-13(9-11-14)12-6-4-3-5-7-12/h3-11,13H,1-2H3
InChIKeyMTYDZNUXTQZNEN-UHFFFAOYSA-N
MW184.28 g/mol
LogP3.92
Rot. Bonds1

About 3,3-dimethyl-6-phenylcyclohexa-1,4-diene

3,3-dimethyl-6-phenylcyclohexa-1,4-diene (PubChem CID 22450605) has the molecular formula C14H16 and a molecular weight of 184.28 g/mol. Its IUPAC name is 3,3-dimethyl-6-phenylcyclohexa-1,4-diene.

Molecular Properties

Compound Name3,3-dimethyl-6-phenylcyclohexa-1,4-diene
PubChem CID22450605
Molecular FormulaC14H16
Molecular Weight184.28 g/mol
Exact Mass184.13
IUPAC Name3,3-dimethyl-6-phenylcyclohexa-1,4-diene
SMILESCC1(C)C=CC(c2ccccc2)C=C1
InChIInChI=1S/C14H16/c1-14(2)10-8-13(9-11-14)12-6-4-3-5-7-12/h3-11,13H,1-2H3
InChIKeyMTYDZNUXTQZNEN-UHFFFAOYSA-N
XLogP3.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3,3-dimethyl-6-phenylcyclohexa-1,4-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-6-phenylcyclohexa-1,4-diene?
The IUPAC name of 3,3-dimethyl-6-phenylcyclohexa-1,4-diene (CID 22450605) is 3,3-dimethyl-6-phenylcyclohexa-1,4-diene.
What is the SMILES notation for 3,3-dimethyl-6-phenylcyclohexa-1,4-diene?
The canonical SMILES for 3,3-dimethyl-6-phenylcyclohexa-1,4-diene is CC1(C)C=CC(c2ccccc2)C=C1.
What is the InChIKey of 3,3-dimethyl-6-phenylcyclohexa-1,4-diene?
The InChIKey is MTYDZNUXTQZNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16/c1-14(2)10-8-13(9-11-14)12-6-4-3-5-7-12/h3-11,13H,1-2H3.
What are the key properties of 3,3-dimethyl-6-phenylcyclohexa-1,4-diene?
3,3-dimethyl-6-phenylcyclohexa-1,4-diene has a molecular weight of 184.28 g/mol, XLogP of 3.92, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-6-phenylcyclohexa-1,4-diene is sourced from PubChem (CID 22450605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).