ethane;bis(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene)

C48H80 — CID 158672688

IUPACethane;bis(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene)
SMILESCC.CC.CC.CC.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1
InChIInChI=1S/4C10H14.4C2H6/c2*1-8(2)10-6-4-9(3)5-7-10;2*1-8(2)10-6-4-5-9(3)7-10;4*1-2/h4*4-8H,1-3H3;4*1-2H3
InChIKeyIEDIMWUZVYDIJO-UHFFFAOYSA-N
MW657.17 g/mol
LogP16.58
Rot. Bonds4

About ethane;bis(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene)

ethane;bis(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene) (PubChem CID 158672688) has the molecular formula C48H80 and a molecular weight of 657.17 g/mol. Its IUPAC name is ethane;bis(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene).

Molecular Properties

Compound Nameethane;bis(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene)
PubChem CID158672688
Molecular FormulaC48H80
Molecular Weight657.17 g/mol
Exact Mass656.63
IUPAC Nameethane;bis(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene)
SMILESCC.CC.CC.CC.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1
InChIInChI=1S/4C10H14.4C2H6/c2*1-8(2)10-6-4-9(3)5-7-10;2*1-8(2)10-6-4-5-9(3)7-10;4*1-2/h4*4-8H,1-3H3;4*1-2H3
InChIKeyIEDIMWUZVYDIJO-UHFFFAOYSA-N
XLogP16.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.17
LogP ≤ 516.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

cumene;ethane;methane;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene
CID 158230209
ethane;1-methyl-3-propan-2-ylbenzene
CID 142020139
benzene;ethane;1-methyl-3-propan-2-ylbenzene
CID 143383161
hydrogen peroxide;bis(1-methyl-3-propan-2-ylbenzene)
CID 172708535
1-methyl-3-propan-2-ylbenzene;molecular hydrogen;toluene
CID 170971912
1,3-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;ethane
CID 158231247
cumene;ethane;methane;1-methyl-4-propan-2-ylbenzene
CID 159265894
1,2-dimethyl-4-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;methane;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1,2,3-trimethyl-5-propan-2-ylbenzene
CID 158783071
methane;1-methyl-3-propan-2-ylbenzene;prop-1-yne
CID 144521771
cumene;1-fluoro-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene
CID 164524639
1-[chloro-(3-methylphenyl)methyl]-2,4-di(propan-2-yl)benzene
CID 63431573
tris(1-methyl-4-propan-2-ylbenzene);dihydrochloride
CID 175503400

Frequently Asked Questions

What is the IUPAC name of ethane;bis(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene)?
The IUPAC name of ethane;bis(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene) (CID 158672688) is ethane;bis(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene).
What is the SMILES notation for ethane;bis(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene)?
The canonical SMILES for ethane;bis(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene) is CC.CC.CC.CC.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.
What is the InChIKey of ethane;bis(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene)?
The InChIKey is IEDIMWUZVYDIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/4C10H14.4C2H6/c2*1-8(2)10-6-4-9(3)5-7-10;2*1-8(2)10-6-4-5-9(3)7-10;4*1-2/h4*4-8H,1-3H3;4*1-2H3.
What are the key properties of ethane;bis(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene)?
ethane;bis(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene) has a molecular weight of 657.17 g/mol, XLogP of 16.58, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;bis(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene) is sourced from PubChem (CID 158672688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).