1-butyl-4-propan-2-ylbenzene;1,4-di(propan-2-yl)benzene;methane

C29H54 — CID 176687578

IUPAC1-butyl-4-propan-2-ylbenzene;1,4-di(propan-2-yl)benzene;methane
SMILESC.C.C.C.CC(C)c1ccc(C(C)C)cc1.CCCCc1ccc(C(C)C)cc1
InChIInChI=1S/C13H20.C12H18.4CH4/c1-4-5-6-12-7-9-13(10-8-12)11(2)3;1-9(2)11-5-7-12(8-6-11)10(3)4;;;;/h7-11H,4-6H2,1-3H3;5-10H,1-4H3;4*1H4
InChIKeyWUKFDXMTRKLUSE-UHFFFAOYSA-N
MW402.75 g/mol
LogP10.63
Rot. Bonds6

About 1-butyl-4-propan-2-ylbenzene;1,4-di(propan-2-yl)benzene;methane

1-butyl-4-propan-2-ylbenzene;1,4-di(propan-2-yl)benzene;methane (PubChem CID 176687578) has the molecular formula C29H54 and a molecular weight of 402.75 g/mol. Its IUPAC name is 1-butyl-4-propan-2-ylbenzene;1,4-di(propan-2-yl)benzene;methane.

Molecular Properties

Compound Name1-butyl-4-propan-2-ylbenzene;1,4-di(propan-2-yl)benzene;methane
PubChem CID176687578
Molecular FormulaC29H54
Molecular Weight402.75 g/mol
Exact Mass402.42
IUPAC Name1-butyl-4-propan-2-ylbenzene;1,4-di(propan-2-yl)benzene;methane
SMILESC.C.C.C.CC(C)c1ccc(C(C)C)cc1.CCCCc1ccc(C(C)C)cc1
InChIInChI=1S/C13H20.C12H18.4CH4/c1-4-5-6-12-7-9-13(10-8-12)11(2)3;1-9(2)11-5-7-12(8-6-11)10(3)4;;;;/h7-11H,4-6H2,1-3H3;5-10H,1-4H3;4*1H4
InChIKeyWUKFDXMTRKLUSE-UHFFFAOYSA-N
XLogP10.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.75
LogP ≤ 510.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-butyl-4-propan-2-ylbenzene;hexane
CID 142937575
1-butyl-4-ethylbenzene;ethane;1-ethyl-4-propan-2-ylbenzene;methane
CID 176687496
4-butylbenzenethiol;4-propan-2-ylbenzenethiol
CID 162129320
1-heptyl-4-(4-propan-2-ylphenyl)benzene
CID 58842076
cumene;1-hexyl-4-propan-2-ylbenzene;methane;propane
CID 157275582
1-butyl-4-propan-2-ylbenzene;ethane;4-(4-hydroxyphenyl)phenol
CID 158673942
1-nonyl-4-(4-propan-2-ylphenyl)iodanuidylbenzene
CID 151164547
1-N,4-N-bis(4-butylphenyl)-4-N-(4-tert-butylphenyl)-1-N-(4-propan-2-ylphenyl)benzene-1,4-diamine
CID 70822243
bis(4-butylphenyl)methylphosphane
CID 90110025
1-butyl-4-(1-methoxyethyl)benzene
CID 143934734
ethane;3-(4-propan-2-ylphenyl)propane-1-thiol
CID 144873954
1-butyl-4-[(2R)-4-(4-ethylphenyl)pentan-2-yl]benzene
CID 176687461

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-propan-2-ylbenzene;1,4-di(propan-2-yl)benzene;methane?
The IUPAC name of 1-butyl-4-propan-2-ylbenzene;1,4-di(propan-2-yl)benzene;methane (CID 176687578) is 1-butyl-4-propan-2-ylbenzene;1,4-di(propan-2-yl)benzene;methane.
What is the SMILES notation for 1-butyl-4-propan-2-ylbenzene;1,4-di(propan-2-yl)benzene;methane?
The canonical SMILES for 1-butyl-4-propan-2-ylbenzene;1,4-di(propan-2-yl)benzene;methane is C.C.C.C.CC(C)c1ccc(C(C)C)cc1.CCCCc1ccc(C(C)C)cc1.
What is the InChIKey of 1-butyl-4-propan-2-ylbenzene;1,4-di(propan-2-yl)benzene;methane?
The InChIKey is WUKFDXMTRKLUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20.C12H18.4CH4/c1-4-5-6-12-7-9-13(10-8-12)11(2)3;1-9(2)11-5-7-12(8-6-11)10(3)4;;;;/h7-11H,4-6H2,1-3H3;5-10H,1-4H3;4*1H4.
What are the key properties of 1-butyl-4-propan-2-ylbenzene;1,4-di(propan-2-yl)benzene;methane?
1-butyl-4-propan-2-ylbenzene;1,4-di(propan-2-yl)benzene;methane has a molecular weight of 402.75 g/mol, XLogP of 10.63, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-propan-2-ylbenzene;1,4-di(propan-2-yl)benzene;methane is sourced from PubChem (CID 176687578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).