1-butan-2-yl-3-[2-(4-tert-butylphenyl)-4-methylhexan-2-yl]benzene

C27H40 — CID 91072044

IUPAC1-butan-2-yl-3-[2-(4-tert-butylphenyl)-4-methylhexan-2-yl]benzene
SMILESCCC(C)CC(C)(c1ccc(C(C)(C)C)cc1)c1cccc(C(C)CC)c1
InChIInChI=1S/C27H40/c1-9-20(3)19-27(8,24-16-14-23(15-17-24)26(5,6)7)25-13-11-12-22(18-25)21(4)10-2/h11-18,20-21H,9-10,19H2,1-8H3
InChIKeyGPHWHEWPAUMKGJ-UHFFFAOYSA-N
MW364.62 g/mol
LogP8.24
Rot. Bonds7

About 1-butan-2-yl-3-[2-(4-tert-butylphenyl)-4-methylhexan-2-yl]benzene

1-butan-2-yl-3-[2-(4-tert-butylphenyl)-4-methylhexan-2-yl]benzene (PubChem CID 91072044) has the molecular formula C27H40 and a molecular weight of 364.62 g/mol. Its IUPAC name is 1-butan-2-yl-3-[2-(4-tert-butylphenyl)-4-methylhexan-2-yl]benzene.

Molecular Properties

Compound Name1-butan-2-yl-3-[2-(4-tert-butylphenyl)-4-methylhexan-2-yl]benzene
PubChem CID91072044
Molecular FormulaC27H40
Molecular Weight364.62 g/mol
Exact Mass364.31
IUPAC Name1-butan-2-yl-3-[2-(4-tert-butylphenyl)-4-methylhexan-2-yl]benzene
SMILESCCC(C)CC(C)(c1ccc(C(C)(C)C)cc1)c1cccc(C(C)CC)c1
InChIInChI=1S/C27H40/c1-9-20(3)19-27(8,24-16-14-23(15-17-24)26(5,6)7)25-13-11-12-22(18-25)21(4)10-2/h11-18,20-21H,9-10,19H2,1-8H3
InChIKeyGPHWHEWPAUMKGJ-UHFFFAOYSA-N
XLogP8.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.62
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

CID 23527699
CID 23527699
2-(3-tert-butylphenyl)propyl-dimethylsilane
CID 157076830
2-(3-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 23533128
1-tert-butyl-3-[1-(3-tert-butylphenyl)propyl]benzene
CID 101326642
1-butan-2-yl-4-(4-methyl-4-phenylhexan-2-yl)benzene
CID 59456240
2-(3-butan-2-ylphenyl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)propan-2-ol
CID 162348155
2-(3-butan-2-ylphenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol
CID 162348245
1-tert-butyl-3-[1-(3-tert-butylphenyl)propan-2-yl]benzene
CID 101326643
2-[3-(2-fluoropropan-2-yl)phenyl]propan-1-amine
CID 84666450
1-butan-2-yl-4-(2-methylbutan-2-yl)benzene
CID 54072029
1-butan-2-yl-3-ethylbenzene
CID 528681
2-(3-tert-butylphenyl)butanenitrile
CID 139769184

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-[2-(4-tert-butylphenyl)-4-methylhexan-2-yl]benzene?
The IUPAC name of 1-butan-2-yl-3-[2-(4-tert-butylphenyl)-4-methylhexan-2-yl]benzene (CID 91072044) is 1-butan-2-yl-3-[2-(4-tert-butylphenyl)-4-methylhexan-2-yl]benzene.
What is the SMILES notation for 1-butan-2-yl-3-[2-(4-tert-butylphenyl)-4-methylhexan-2-yl]benzene?
The canonical SMILES for 1-butan-2-yl-3-[2-(4-tert-butylphenyl)-4-methylhexan-2-yl]benzene is CCC(C)CC(C)(c1ccc(C(C)(C)C)cc1)c1cccc(C(C)CC)c1.
What is the InChIKey of 1-butan-2-yl-3-[2-(4-tert-butylphenyl)-4-methylhexan-2-yl]benzene?
The InChIKey is GPHWHEWPAUMKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40/c1-9-20(3)19-27(8,24-16-14-23(15-17-24)26(5,6)7)25-13-11-12-22(18-25)21(4)10-2/h11-18,20-21H,9-10,19H2,1-8H3.
What are the key properties of 1-butan-2-yl-3-[2-(4-tert-butylphenyl)-4-methylhexan-2-yl]benzene?
1-butan-2-yl-3-[2-(4-tert-butylphenyl)-4-methylhexan-2-yl]benzene has a molecular weight of 364.62 g/mol, XLogP of 8.24, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-[2-(4-tert-butylphenyl)-4-methylhexan-2-yl]benzene is sourced from PubChem (CID 91072044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).