1-butyl-4-methylbenzene;methane;3-methoxybutylbenzene;3-methylheptane

C31H54O — CID 159429737

IUPAC1-butyl-4-methylbenzene;methane;3-methoxybutylbenzene;3-methylheptane
SMILESC.CCCCC(C)CC.CCCCc1ccc(C)cc1.COC(C)CCc1ccccc1
InChIInChI=1S/C11H16O.C11H16.C8H18.CH4/c1-10(12-2)8-9-11-6-4-3-5-7-11;1-3-4-5-11-8-6-10(2)7-9-11;1-4-6-7-8(3)5-2;/h3-7,10H,8-9H2,1-2H3;6-9H,3-5H2,1-2H3;8H,4-7H2,1-3H3;1H4
InChIKeyLQVICPYQWLGQLC-UHFFFAOYSA-N
MW442.77 g/mol
LogP9.85
Rot. Bonds11

About 1-butyl-4-methylbenzene;methane;3-methoxybutylbenzene;3-methylheptane

1-butyl-4-methylbenzene;methane;3-methoxybutylbenzene;3-methylheptane (PubChem CID 159429737) has the molecular formula C31H54O and a molecular weight of 442.77 g/mol. Its IUPAC name is 1-butyl-4-methylbenzene;methane;3-methoxybutylbenzene;3-methylheptane.

Molecular Properties

Compound Name1-butyl-4-methylbenzene;methane;3-methoxybutylbenzene;3-methylheptane
PubChem CID159429737
Molecular FormulaC31H54O
Molecular Weight442.77 g/mol
Exact Mass442.42
IUPAC Name1-butyl-4-methylbenzene;methane;3-methoxybutylbenzene;3-methylheptane
SMILESC.CCCCC(C)CC.CCCCc1ccc(C)cc1.COC(C)CCc1ccccc1
InChIInChI=1S/C11H16O.C11H16.C8H18.CH4/c1-10(12-2)8-9-11-6-4-3-5-7-11;1-3-4-5-11-8-6-10(2)7-9-11;1-4-6-7-8(3)5-2;/h3-7,10H,8-9H2,1-2H3;6-9H,3-5H2,1-2H3;8H,4-7H2,1-3H3;1H4
InChIKeyLQVICPYQWLGQLC-UHFFFAOYSA-N
XLogP9.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.77
LogP ≤ 59.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-methylheptylbenzene
CID 564254
1-methyl-4-(4-methylnonyl)benzene
CID 59776274
butane;3-methyloctane;1,4-xylene
CID 144940276
1,4-bis(4-methylhexyl)benzene
CID 145016441
1-butyl-4-methylbenzene;phenol
CID 174834955
1-hexyl-4-methylbenzene;toluene
CID 173071388
3,4-dimethylhexylbenzene
CID 72602417
butane;3-methylheptane;4-methylphenol
CID 155694275
1-butyl-4-(1-methoxypropyl)benzene
CID 123986440
ethane;N-[4-(3-ethylheptyl)phenyl]-4-methyl-N-phenylaniline
CID 145203938
1-butyl-4-methylbenzene;N-methylmethanamine
CID 143818952
1-methyl-2-(4-methylhexyl)benzene
CID 123235312

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-methylbenzene;methane;3-methoxybutylbenzene;3-methylheptane?
The IUPAC name of 1-butyl-4-methylbenzene;methane;3-methoxybutylbenzene;3-methylheptane (CID 159429737) is 1-butyl-4-methylbenzene;methane;3-methoxybutylbenzene;3-methylheptane.
What is the SMILES notation for 1-butyl-4-methylbenzene;methane;3-methoxybutylbenzene;3-methylheptane?
The canonical SMILES for 1-butyl-4-methylbenzene;methane;3-methoxybutylbenzene;3-methylheptane is C.CCCCC(C)CC.CCCCc1ccc(C)cc1.COC(C)CCc1ccccc1.
What is the InChIKey of 1-butyl-4-methylbenzene;methane;3-methoxybutylbenzene;3-methylheptane?
The InChIKey is LQVICPYQWLGQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O.C11H16.C8H18.CH4/c1-10(12-2)8-9-11-6-4-3-5-7-11;1-3-4-5-11-8-6-10(2)7-9-11;1-4-6-7-8(3)5-2;/h3-7,10H,8-9H2,1-2H3;6-9H,3-5H2,1-2H3;8H,4-7H2,1-3H3;1H4.
What are the key properties of 1-butyl-4-methylbenzene;methane;3-methoxybutylbenzene;3-methylheptane?
1-butyl-4-methylbenzene;methane;3-methoxybutylbenzene;3-methylheptane has a molecular weight of 442.77 g/mol, XLogP of 9.85, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-methylbenzene;methane;3-methoxybutylbenzene;3-methylheptane is sourced from PubChem (CID 159429737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).