1-tert-butyl-4-methylbenzene

C44H64 — CID 163486601

IUPAC1-tert-butyl-4-methylbenzene
SMILESCc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/4C11H16/c4*1-9-5-7-10(8-6-9)11(2,3)4/h4*5-8H,1-4H3
InChIKeyCJBNHAXSQPOMMS-UHFFFAOYSA-N
MW593.00 g/mol
LogP13.17
Rot. Bonds

About 1-tert-butyl-4-methylbenzene

1-tert-butyl-4-methylbenzene (PubChem CID 163486601) has the molecular formula C44H64 and a molecular weight of 593.00 g/mol. Its IUPAC name is 1-tert-butyl-4-methylbenzene.

Molecular Properties

Compound Name1-tert-butyl-4-methylbenzene
PubChem CID163486601
Molecular FormulaC44H64
Molecular Weight593.00 g/mol
Exact Mass592.50
IUPAC Name1-tert-butyl-4-methylbenzene
SMILESCc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/4C11H16/c4*1-9-5-7-10(8-6-9)11(2,3)4/h4*5-8H,1-4H3
InChIKeyCJBNHAXSQPOMMS-UHFFFAOYSA-N
XLogP13.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.00
LogP ≤ 513.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

tetrakis(1-tert-butyl-4-methylbenzene);ethane
CID 163240916
1-tert-butyl-4-methylbenzene;dibromozinc
CID 174651577
1-tert-butyl-4-methylbenzene;1,4-ditert-butyl-2,3,5,6-tetramethylbenzene;methane
CID 159929613
1-N,4-N-bis(4-tert-butylphenyl)-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine
CID 134368456
1-[2,3-bis(4-methylphenyl)cyclopropyl]-4-tert-butylbenzene
CID 123709825
[4-(4-tert-butylbenzoyl)phenyl]-(4-methylphenyl)methanone
CID 145339056
1-tert-butyl-4-methylbenzene;2-tert-butyl-6-methylnaphthalene
CID 159784844
N-(4-tert-butylphenyl)-N-[4-(4-tert-butylphenyl)phenyl]-4-methylaniline
CID 134425789
benzenethiol;1-tert-butyl-4-methylbenzene
CID 158168635
1-tert-butyl-4-methylbenzene;methyl-(4-methylphenyl)-oxoazanium
CID 162205446
1-tert-butyl-4-[2-(4-tert-butylphenyl)propan-2-yl]benzene;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;2-phenylpropan-2-ylbenzene
CID 159374079
1-N,3-N,5-N-tris(4-tert-butylphenyl)-1-N,3-N,5-N-tris(4-methylphenyl)benzene-1,3,5-triamine
CID 22900171

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-methylbenzene?
The IUPAC name of 1-tert-butyl-4-methylbenzene (CID 163486601) is 1-tert-butyl-4-methylbenzene.
What is the SMILES notation for 1-tert-butyl-4-methylbenzene?
The canonical SMILES for 1-tert-butyl-4-methylbenzene is Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-tert-butyl-4-methylbenzene?
The InChIKey is CJBNHAXSQPOMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/4C11H16/c4*1-9-5-7-10(8-6-9)11(2,3)4/h4*5-8H,1-4H3.
What are the key properties of 1-tert-butyl-4-methylbenzene?
1-tert-butyl-4-methylbenzene has a molecular weight of 593.00 g/mol, XLogP of 13.17, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-methylbenzene is sourced from PubChem (CID 163486601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).