1,3-bis(3-methylbutyl)benzene;ethane

C18H32 — CID 159024866

IUPAC1,3-bis(3-methylbutyl)benzene;ethane
SMILESCC.CC(C)CCc1cccc(CCC(C)C)c1
InChIInChI=1S/C16H26.C2H6/c1-13(2)8-10-15-6-5-7-16(12-15)11-9-14(3)4;1-2/h5-7,12-14H,8-11H2,1-4H3;1-2H3
InChIKeyJUDQTCZWEFHDRY-UHFFFAOYSA-N
MW248.45 g/mol
LogP5.89
Rot. Bonds6

About 1,3-bis(3-methylbutyl)benzene;ethane

1,3-bis(3-methylbutyl)benzene;ethane (PubChem CID 159024866) has the molecular formula C18H32 and a molecular weight of 248.45 g/mol. Its IUPAC name is 1,3-bis(3-methylbutyl)benzene;ethane.

Molecular Properties

Compound Name1,3-bis(3-methylbutyl)benzene;ethane
PubChem CID159024866
Molecular FormulaC18H32
Molecular Weight248.45 g/mol
Exact Mass248.25
IUPAC Name1,3-bis(3-methylbutyl)benzene;ethane
SMILESCC.CC(C)CCc1cccc(CCC(C)C)c1
InChIInChI=1S/C16H26.C2H6/c1-13(2)8-10-15-6-5-7-16(12-15)11-9-14(3)4;1-2/h5-7,12-14H,8-11H2,1-4H3;1-2H3
InChIKeyJUDQTCZWEFHDRY-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

ethane;1-ethyl-3-(3-methylbutyl)benzene
CID 143683822
1-(3-methylbutyl)-3-(2-phenylethyl)benzene
CID 170689671
ethane;methanol;1-methyl-3-(3-methylbutyl)benzene
CID 144705800
1-(3-methylbutyl)-3-(2-methylpropyl)benzene;1-(3-methylbutyl)-4-(2-methylpropyl)benzene
CID 158814859
1-(3-methylbutyl)-3-phenylbenzene
CID 21063782
ethane;1-(3-methylbutoxy)-3-(3-methylbutyl)benzene
CID 142307264
N-methyl-1-[3-(3-methylbutyl)phenyl]ethanamine
CID 59900479
1-(3-methylbutoxy)-3-(3-methylbutyl)benzene
CID 142307265
ethene;3-methylbutylbenzene
CID 145421013
4-[3-(bromomethyl)phenyl]-2-methylbutanenitrile
CID 22615993
1-[3-(2-methylpropyl)phenyl]hexan-3-amine
CID 116545725
1-(4-methylpentyl)-3-phenylbenzene
CID 19790542

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(3-methylbutyl)benzene;ethane?
The IUPAC name of 1,3-bis(3-methylbutyl)benzene;ethane (CID 159024866) is 1,3-bis(3-methylbutyl)benzene;ethane.
What is the SMILES notation for 1,3-bis(3-methylbutyl)benzene;ethane?
The canonical SMILES for 1,3-bis(3-methylbutyl)benzene;ethane is CC.CC(C)CCc1cccc(CCC(C)C)c1.
What is the InChIKey of 1,3-bis(3-methylbutyl)benzene;ethane?
The InChIKey is JUDQTCZWEFHDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26.C2H6/c1-13(2)8-10-15-6-5-7-16(12-15)11-9-14(3)4;1-2/h5-7,12-14H,8-11H2,1-4H3;1-2H3.
What are the key properties of 1,3-bis(3-methylbutyl)benzene;ethane?
1,3-bis(3-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 1,3-bis(3-methylbutyl)benzene;ethane is sourced from PubChem (CID 159024866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).