1,4-bis(2-methylbutyl)benzene;ethane

C18H32 — CID 145016411

IUPAC1,4-bis(2-methylbutyl)benzene;ethane
SMILESCC.CCC(C)Cc1ccc(CC(C)CC)cc1
InChIInChI=1S/C16H26.C2H6/c1-5-13(3)11-15-7-9-16(10-8-15)12-14(4)6-2;1-2/h7-10,13-14H,5-6,11-12H2,1-4H3;1-2H3
InChIKeyDYKOBRQQUTWWCD-UHFFFAOYSA-N
MW248.45 g/mol
LogP5.89
Rot. Bonds6

About 1,4-bis(2-methylbutyl)benzene;ethane

1,4-bis(2-methylbutyl)benzene;ethane (PubChem CID 145016411) has the molecular formula C18H32 and a molecular weight of 248.45 g/mol. Its IUPAC name is 1,4-bis(2-methylbutyl)benzene;ethane.

Molecular Properties

Compound Name1,4-bis(2-methylbutyl)benzene;ethane
PubChem CID145016411
Molecular FormulaC18H32
Molecular Weight248.45 g/mol
Exact Mass248.25
IUPAC Name1,4-bis(2-methylbutyl)benzene;ethane
SMILESCC.CCC(C)Cc1ccc(CC(C)CC)cc1
InChIInChI=1S/C16H26.C2H6/c1-5-13(3)11-15-7-9-16(10-8-15)12-14(4)6-2;1-2/h7-10,13-14H,5-6,11-12H2,1-4H3;1-2H3
InChIKeyDYKOBRQQUTWWCD-UHFFFAOYSA-N
XLogP5.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.45
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-methyl-4-[(2R)-2-methylbutyl]benzene
CID 59123946
1-tert-butyl-4-(2-methylbutyl)benzene;ethane
CID 156874515
formaldehyde;1-methyl-4-(2-methylbutyl)benzene
CID 143236225
ethane;formaldehyde;1-methoxy-4-[(2S)-2-methylbutyl]benzene
CID 171097729
1-ethenyl-4-(2-methylbutyl)benzene
CID 22475803
[4-(2-methylbutyl)phenyl]boronic acid
CID 18754957
1-(2-methylbutyl)-4-[4-[4-(2-methylbutyl)phenyl]buta-1,3-diynyl]benzene
CID 86002723
1,3-bis[(2S)-2-methylbutyl]benzene
CID 102208674
1-[(2R)-2-methylbutyl]-4-(2-methylpropoxy)benzene
CID 144625021
3-fluoro-3-[4-(2-methylbutyl)phenyl]oxetane
CID 177016972
1-(2-methylbutyl)-4-(prop-2-enoxymethyl)benzene
CID 21058844
1-[4-[4-[(2S)-2-methylbutyl]phenyl]phenyl]ethanone
CID 97304566

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(2-methylbutyl)benzene;ethane?
The IUPAC name of 1,4-bis(2-methylbutyl)benzene;ethane (CID 145016411) is 1,4-bis(2-methylbutyl)benzene;ethane.
What is the SMILES notation for 1,4-bis(2-methylbutyl)benzene;ethane?
The canonical SMILES for 1,4-bis(2-methylbutyl)benzene;ethane is CC.CCC(C)Cc1ccc(CC(C)CC)cc1.
What is the InChIKey of 1,4-bis(2-methylbutyl)benzene;ethane?
The InChIKey is DYKOBRQQUTWWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26.C2H6/c1-5-13(3)11-15-7-9-16(10-8-15)12-14(4)6-2;1-2/h7-10,13-14H,5-6,11-12H2,1-4H3;1-2H3.
What are the key properties of 1,4-bis(2-methylbutyl)benzene;ethane?
1,4-bis(2-methylbutyl)benzene;ethane has a molecular weight of 248.45 g/mol, XLogP of 5.89, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(2-methylbutyl)benzene;ethane is sourced from PubChem (CID 145016411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).