1-tert-butyl-4-[2-methyl-4-[3-(2-methylpropoxy)phenyl]but-3-enyl]benzene

C25H34O — CID 166721428

IUPAC1-tert-butyl-4-[2-methyl-4-[3-(2-methylpropoxy)phenyl]but-3-enyl]benzene
SMILESCC(C)COc1cccc(C=CC(C)Cc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C25H34O/c1-19(2)18-26-24-9-7-8-21(17-24)11-10-20(3)16-22-12-14-23(15-13-22)25(4,5)6/h7-15,17,19-20H,16,18H2,1-6H3
InChIKeyVLICHXLVFFYMOZ-UHFFFAOYSA-N
MW350.55 g/mol
LogP6.91
Rot. Bonds7

About 1-tert-butyl-4-[2-methyl-4-[3-(2-methylpropoxy)phenyl]but-3-enyl]benzene

1-tert-butyl-4-[2-methyl-4-[3-(2-methylpropoxy)phenyl]but-3-enyl]benzene (PubChem CID 166721428) has the molecular formula C25H34O and a molecular weight of 350.55 g/mol. Its IUPAC name is 1-tert-butyl-4-[2-methyl-4-[3-(2-methylpropoxy)phenyl]but-3-enyl]benzene.

Molecular Properties

Compound Name1-tert-butyl-4-[2-methyl-4-[3-(2-methylpropoxy)phenyl]but-3-enyl]benzene
PubChem CID166721428
Molecular FormulaC25H34O
Molecular Weight350.55 g/mol
Exact Mass350.26
IUPAC Name1-tert-butyl-4-[2-methyl-4-[3-(2-methylpropoxy)phenyl]but-3-enyl]benzene
SMILESCC(C)COc1cccc(C=CC(C)Cc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C25H34O/c1-19(2)18-26-24-9-7-8-21(17-24)11-10-20(3)16-22-12-14-23(15-13-22)25(4,5)6/h7-15,17,19-20H,16,18H2,1-6H3
InChIKeyVLICHXLVFFYMOZ-UHFFFAOYSA-N
XLogP6.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.55
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[2-methyl-4-[3-(2-methylpropoxy)phenyl]but-3-enyl]benzene?
The IUPAC name of 1-tert-butyl-4-[2-methyl-4-[3-(2-methylpropoxy)phenyl]but-3-enyl]benzene (CID 166721428) is 1-tert-butyl-4-[2-methyl-4-[3-(2-methylpropoxy)phenyl]but-3-enyl]benzene.
What is the SMILES notation for 1-tert-butyl-4-[2-methyl-4-[3-(2-methylpropoxy)phenyl]but-3-enyl]benzene?
The canonical SMILES for 1-tert-butyl-4-[2-methyl-4-[3-(2-methylpropoxy)phenyl]but-3-enyl]benzene is CC(C)COc1cccc(C=CC(C)Cc2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of 1-tert-butyl-4-[2-methyl-4-[3-(2-methylpropoxy)phenyl]but-3-enyl]benzene?
The InChIKey is VLICHXLVFFYMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O/c1-19(2)18-26-24-9-7-8-21(17-24)11-10-20(3)16-22-12-14-23(15-13-22)25(4,5)6/h7-15,17,19-20H,16,18H2,1-6H3.
What are the key properties of 1-tert-butyl-4-[2-methyl-4-[3-(2-methylpropoxy)phenyl]but-3-enyl]benzene?
1-tert-butyl-4-[2-methyl-4-[3-(2-methylpropoxy)phenyl]but-3-enyl]benzene has a molecular weight of 350.55 g/mol, XLogP of 6.91, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[2-methyl-4-[3-(2-methylpropoxy)phenyl]but-3-enyl]benzene is sourced from PubChem (CID 166721428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).