1,2,3-trimethyl-5-[2-(3,4,5-trimethylphenyl)but-3-en-2-yl]benzene

C22H28 — CID 144591789

IUPAC1,2,3-trimethyl-5-[2-(3,4,5-trimethylphenyl)but-3-en-2-yl]benzene
SMILESC=CC(C)(c1cc(C)c(C)c(C)c1)c1cc(C)c(C)c(C)c1
InChIInChI=1S/C22H28/c1-9-22(8,20-10-14(2)18(6)15(3)11-20)21-12-16(4)19(7)17(5)13-21/h9-13H,1H2,2-8H3
InChIKeyYCRXBYXRKYUEPS-UHFFFAOYSA-N
MW292.47 g/mol
LogP6.03
Rot. Bonds3

About 1,2,3-trimethyl-5-[2-(3,4,5-trimethylphenyl)but-3-en-2-yl]benzene

1,2,3-trimethyl-5-[2-(3,4,5-trimethylphenyl)but-3-en-2-yl]benzene (PubChem CID 144591789) has the molecular formula C22H28 and a molecular weight of 292.47 g/mol. Its IUPAC name is 1,2,3-trimethyl-5-[2-(3,4,5-trimethylphenyl)but-3-en-2-yl]benzene.

Molecular Properties

Compound Name1,2,3-trimethyl-5-[2-(3,4,5-trimethylphenyl)but-3-en-2-yl]benzene
PubChem CID144591789
Molecular FormulaC22H28
Molecular Weight292.47 g/mol
Exact Mass292.22
IUPAC Name1,2,3-trimethyl-5-[2-(3,4,5-trimethylphenyl)but-3-en-2-yl]benzene
SMILESC=CC(C)(c1cc(C)c(C)c(C)c1)c1cc(C)c(C)c(C)c1
InChIInChI=1S/C22H28/c1-9-22(8,20-10-14(2)18(6)15(3)11-20)21-12-16(4)19(7)17(5)13-21/h9-13H,1H2,2-8H3
InChIKeyYCRXBYXRKYUEPS-UHFFFAOYSA-N
XLogP6.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.47
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,3-trimethyl-5-[2-(3,4,5-trimethylphenyl)but-3-en-2-yl]benzene?
The IUPAC name of 1,2,3-trimethyl-5-[2-(3,4,5-trimethylphenyl)but-3-en-2-yl]benzene (CID 144591789) is 1,2,3-trimethyl-5-[2-(3,4,5-trimethylphenyl)but-3-en-2-yl]benzene.
What is the SMILES notation for 1,2,3-trimethyl-5-[2-(3,4,5-trimethylphenyl)but-3-en-2-yl]benzene?
The canonical SMILES for 1,2,3-trimethyl-5-[2-(3,4,5-trimethylphenyl)but-3-en-2-yl]benzene is C=CC(C)(c1cc(C)c(C)c(C)c1)c1cc(C)c(C)c(C)c1.
What is the InChIKey of 1,2,3-trimethyl-5-[2-(3,4,5-trimethylphenyl)but-3-en-2-yl]benzene?
The InChIKey is YCRXBYXRKYUEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28/c1-9-22(8,20-10-14(2)18(6)15(3)11-20)21-12-16(4)19(7)17(5)13-21/h9-13H,1H2,2-8H3.
What are the key properties of 1,2,3-trimethyl-5-[2-(3,4,5-trimethylphenyl)but-3-en-2-yl]benzene?
1,2,3-trimethyl-5-[2-(3,4,5-trimethylphenyl)but-3-en-2-yl]benzene has a molecular weight of 292.47 g/mol, XLogP of 6.03, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethyl-5-[2-(3,4,5-trimethylphenyl)but-3-en-2-yl]benzene is sourced from PubChem (CID 144591789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).