1-butyl-4-methylbenzene;1-tert-butyl-4-methylbenzene;ethane

C26H44 — CID 164906830

IUPAC1-butyl-4-methylbenzene;1-tert-butyl-4-methylbenzene;ethane
SMILESCC.CC.CCCCc1ccc(C)cc1.Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/2C11H16.2C2H6/c1-9-5-7-10(8-6-9)11(2,3)4;1-3-4-5-11-8-6-10(2)7-9-11;2*1-2/h5-8H,1-4H3;6-9H,3-5H2,1-2H3;2*1-2H3
InChIKeyDCEIFXSAOQSGNR-UHFFFAOYSA-N
MW356.64 g/mol
LogP8.68
Rot. Bonds3

About 1-butyl-4-methylbenzene;1-tert-butyl-4-methylbenzene;ethane

1-butyl-4-methylbenzene;1-tert-butyl-4-methylbenzene;ethane (PubChem CID 164906830) has the molecular formula C26H44 and a molecular weight of 356.64 g/mol. Its IUPAC name is 1-butyl-4-methylbenzene;1-tert-butyl-4-methylbenzene;ethane.

Molecular Properties

Compound Name1-butyl-4-methylbenzene;1-tert-butyl-4-methylbenzene;ethane
PubChem CID164906830
Molecular FormulaC26H44
Molecular Weight356.64 g/mol
Exact Mass356.34
IUPAC Name1-butyl-4-methylbenzene;1-tert-butyl-4-methylbenzene;ethane
SMILESCC.CC.CCCCc1ccc(C)cc1.Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/2C11H16.2C2H6/c1-9-5-7-10(8-6-9)11(2,3)4;1-3-4-5-11-8-6-10(2)7-9-11;2*1-2/h5-8H,1-4H3;6-9H,3-5H2,1-2H3;2*1-2H3
InChIKeyDCEIFXSAOQSGNR-UHFFFAOYSA-N
XLogP8.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.64
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-tert-butyl-4-undecylbenzene
CID 162402478
1-methyl-4-[2-[4-[2-(4-nonylphenyl)propan-2-yl]phenyl]propan-2-yl]benzene
CID 159793185
1-butyl-4-methylbenzene;N-methylmethanamine
CID 143818952
4-butyl-N-(4-tert-butylphenyl)aniline
CID 70153981
1-butyl-4-methylbenzene;trifluoroalumane
CID 175081213
1-methyl-4-octylbenzene
CID 11052746
1-butyl-4-methylbenzene;1-ethyl-4-methylbenzene;1-methyl-4-propylbenzene
CID 159106327
tetrakis(1-tert-butyl-4-methylbenzene);ethane
CID 163240916
1-butyl-4-methylbenzene;N,N-dipropylbutan-1-amine;ethane
CID 156867707
1-butyl-4-methylbenzene;formic acid
CID 177221373
1-tert-butyl-4-methylbenzene
CID 163486601
4-butyl-N-(4-butylphenyl)-N-[4-(4-methylphenyl)phenyl]aniline
CID 58789445

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-methylbenzene;1-tert-butyl-4-methylbenzene;ethane?
The IUPAC name of 1-butyl-4-methylbenzene;1-tert-butyl-4-methylbenzene;ethane (CID 164906830) is 1-butyl-4-methylbenzene;1-tert-butyl-4-methylbenzene;ethane.
What is the SMILES notation for 1-butyl-4-methylbenzene;1-tert-butyl-4-methylbenzene;ethane?
The canonical SMILES for 1-butyl-4-methylbenzene;1-tert-butyl-4-methylbenzene;ethane is CC.CC.CCCCc1ccc(C)cc1.Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-butyl-4-methylbenzene;1-tert-butyl-4-methylbenzene;ethane?
The InChIKey is DCEIFXSAOQSGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H16.2C2H6/c1-9-5-7-10(8-6-9)11(2,3)4;1-3-4-5-11-8-6-10(2)7-9-11;2*1-2/h5-8H,1-4H3;6-9H,3-5H2,1-2H3;2*1-2H3.
What are the key properties of 1-butyl-4-methylbenzene;1-tert-butyl-4-methylbenzene;ethane?
1-butyl-4-methylbenzene;1-tert-butyl-4-methylbenzene;ethane has a molecular weight of 356.64 g/mol, XLogP of 8.68, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-methylbenzene;1-tert-butyl-4-methylbenzene;ethane is sourced from PubChem (CID 164906830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).