1,1-Bis(3,4-dimethylphenyl)ethane

C18H22 — CID 74448

IUPAC4-[1-(3,4-dimethylphenyl)ethyl]-1,2-dimethylbenzene
SMILESCC1=C(C=C(C=C1)C(C)C2=CC(=C(C=C2)C)C)C
InChIInChI=1S/C18H22/c1-12-6-8-17(10-14(12)3)16(5)18-9-7-13(2)15(4)11-18/h6-11,16H,1-5H3
InChIKeyNCSVCMFDHINRJE-UHFFFAOYSA-N
MW238.40 g/mol
LogP5.60
Rot. Bonds2

About 1,1-Bis(3,4-dimethylphenyl)ethane

1,1-Bis(3,4-dimethylphenyl)ethane (PubChem CID 74448) has the molecular formula C18H22 and a molecular weight of 238.40 g/mol. Its IUPAC name is 4-[1-(3,4-dimethylphenyl)ethyl]-1,2-dimethylbenzene.

Molecular Properties

Compound Name1,1-Bis(3,4-dimethylphenyl)ethane
PubChem CID74448
Molecular FormulaC18H22
Molecular Weight238.40 g/mol
Exact Mass238.17
IUPAC Name4-[1-(3,4-dimethylphenyl)ethyl]-1,2-dimethylbenzene
SMILESCC1=C(C=C(C=C1)C(C)C2=CC(=C(C=C2)C)C)C
InChIInChI=1S/C18H22/c1-12-6-8-17(10-14(12)3)16(5)18-9-7-13(2)15(4)11-18/h6-11,16H,1-5H3
InChIKeyNCSVCMFDHINRJE-UHFFFAOYSA-N
XLogP5.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity231

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500238.40
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,1-Bis(3,4-dimethylphenyl)ethane?
The IUPAC name of 1,1-Bis(3,4-dimethylphenyl)ethane (CID 74448) is 4-[1-(3,4-dimethylphenyl)ethyl]-1,2-dimethylbenzene.
What is the SMILES notation for 1,1-Bis(3,4-dimethylphenyl)ethane?
The canonical SMILES for 1,1-Bis(3,4-dimethylphenyl)ethane is CC1=C(C=C(C=C1)C(C)C2=CC(=C(C=C2)C)C)C.
What is the InChIKey of 1,1-Bis(3,4-dimethylphenyl)ethane?
The InChIKey is NCSVCMFDHINRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22/c1-12-6-8-17(10-14(12)3)16(5)18-9-7-13(2)15(4)11-18/h6-11,16H,1-5H3.
What are the key properties of 1,1-Bis(3,4-dimethylphenyl)ethane?
1,1-Bis(3,4-dimethylphenyl)ethane has a molecular weight of 238.40 g/mol, XLogP of 5.60, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-Bis(3,4-dimethylphenyl)ethane is sourced from PubChem (CID 74448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).