1-butyl-4-ethylbenzene;ethane;1-ethyl-4-propan-2-ylbenzene;methane

C34H76 — CID 176687496

IUPAC1-butyl-4-ethylbenzene;ethane;1-ethyl-4-propan-2-ylbenzene;methane
SMILESC.C.C.C.C.C.C.C.C.CC.CCCCc1ccc(CC)cc1.CCc1ccc(C(C)C)cc1
InChIInChI=1S/C12H18.C11H16.C2H6.9CH4/c1-3-5-6-12-9-7-11(4-2)8-10-12;1-4-10-5-7-11(8-6-10)9(2)3;1-2;;;;;;;;;/h7-10H,3-6H2,1-2H3;5-9H,4H2,1-3H3;1-2H3;9*1H4
InChIKeyXLEPDJBPJMZAMJ-UHFFFAOYSA-N
MW484.98 g/mol
LogP13.72
Rot. Bonds6

About 1-butyl-4-ethylbenzene;ethane;1-ethyl-4-propan-2-ylbenzene;methane

1-butyl-4-ethylbenzene;ethane;1-ethyl-4-propan-2-ylbenzene;methane (PubChem CID 176687496) has the molecular formula C34H76 and a molecular weight of 484.98 g/mol. Its IUPAC name is 1-butyl-4-ethylbenzene;ethane;1-ethyl-4-propan-2-ylbenzene;methane.

Molecular Properties

Compound Name1-butyl-4-ethylbenzene;ethane;1-ethyl-4-propan-2-ylbenzene;methane
PubChem CID176687496
Molecular FormulaC34H76
Molecular Weight484.98 g/mol
Exact Mass484.59
IUPAC Name1-butyl-4-ethylbenzene;ethane;1-ethyl-4-propan-2-ylbenzene;methane
SMILESC.C.C.C.C.C.C.C.C.CC.CCCCc1ccc(CC)cc1.CCc1ccc(C(C)C)cc1
InChIInChI=1S/C12H18.C11H16.C2H6.9CH4/c1-3-5-6-12-9-7-11(4-2)8-10-12;1-4-10-5-7-11(8-6-10)9(2)3;1-2;;;;;;;;;/h7-10H,3-6H2,1-2H3;5-9H,4H2,1-3H3;1-2H3;9*1H4
InChIKeyXLEPDJBPJMZAMJ-UHFFFAOYSA-N
XLogP13.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.98
LogP ≤ 513.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-butyl-4-propan-2-ylbenzene;1,4-di(propan-2-yl)benzene;methane
CID 176687578
1-butyl-4-propan-2-ylbenzene;hexane
CID 142937575
ethane;1-ethyl-4-propan-2-ylbenzene
CID 145053715
1-butyl-4-[(2R)-4-(4-ethylphenyl)pentan-2-yl]benzene
CID 176687461
4-butylbenzenethiol;4-propan-2-ylbenzenethiol
CID 162129320
1-butyl-4-propan-2-ylbenzene;ethane;4-(4-hydroxyphenyl)phenol
CID 158673942
1-butyl-4-(4-ethylphenyl)benzene;ethane
CID 145367281
ethane;1-ethyl-4-(4-propan-2-ylphenyl)benzene
CID 143715376
1-heptyl-4-(4-propan-2-ylphenyl)benzene
CID 58842076
cumene;1-hexyl-4-propan-2-ylbenzene;methane;propane
CID 157275582
4-butyl-N-[1-(4-ethylphenyl)ethyl]aniline
CID 43100000
ethane;3-(4-propan-2-ylphenyl)propane-1-thiol
CID 144873954

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-ethylbenzene;ethane;1-ethyl-4-propan-2-ylbenzene;methane?
The IUPAC name of 1-butyl-4-ethylbenzene;ethane;1-ethyl-4-propan-2-ylbenzene;methane (CID 176687496) is 1-butyl-4-ethylbenzene;ethane;1-ethyl-4-propan-2-ylbenzene;methane.
What is the SMILES notation for 1-butyl-4-ethylbenzene;ethane;1-ethyl-4-propan-2-ylbenzene;methane?
The canonical SMILES for 1-butyl-4-ethylbenzene;ethane;1-ethyl-4-propan-2-ylbenzene;methane is C.C.C.C.C.C.C.C.C.CC.CCCCc1ccc(CC)cc1.CCc1ccc(C(C)C)cc1.
What is the InChIKey of 1-butyl-4-ethylbenzene;ethane;1-ethyl-4-propan-2-ylbenzene;methane?
The InChIKey is XLEPDJBPJMZAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18.C11H16.C2H6.9CH4/c1-3-5-6-12-9-7-11(4-2)8-10-12;1-4-10-5-7-11(8-6-10)9(2)3;1-2;;;;;;;;;/h7-10H,3-6H2,1-2H3;5-9H,4H2,1-3H3;1-2H3;9*1H4.
What are the key properties of 1-butyl-4-ethylbenzene;ethane;1-ethyl-4-propan-2-ylbenzene;methane?
1-butyl-4-ethylbenzene;ethane;1-ethyl-4-propan-2-ylbenzene;methane has a molecular weight of 484.98 g/mol, XLogP of 13.72, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-ethylbenzene;ethane;1-ethyl-4-propan-2-ylbenzene;methane is sourced from PubChem (CID 176687496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).