ethane;propane;bis(1,2,4-trimethylbenzene);1,4-xylene

C31H48 — CID 144816879

IUPACethane;propane;bis(1,2,4-trimethylbenzene);1,4-xylene
SMILESCC.CCC.Cc1ccc(C)c(C)c1.Cc1ccc(C)c(C)c1.Cc1ccc(C)cc1
InChIInChI=1S/2C9H12.C8H10.C3H8.C2H6/c2*1-7-4-5-8(2)9(3)6-7;1-7-3-5-8(2)6-4-7;1-3-2;1-2/h2*4-6H,1-3H3;3-6H,1-2H3;3H2,1-2H3;1-2H3
InChIKeyTVMYINSTYHVJEE-UHFFFAOYSA-N
MW420.73 g/mol
LogP9.97
Rot. Bonds

About ethane;propane;bis(1,2,4-trimethylbenzene);1,4-xylene

ethane;propane;bis(1,2,4-trimethylbenzene);1,4-xylene (PubChem CID 144816879) has the molecular formula C31H48 and a molecular weight of 420.73 g/mol. Its IUPAC name is ethane;propane;bis(1,2,4-trimethylbenzene);1,4-xylene.

Molecular Properties

Compound Nameethane;propane;bis(1,2,4-trimethylbenzene);1,4-xylene
PubChem CID144816879
Molecular FormulaC31H48
Molecular Weight420.73 g/mol
Exact Mass420.38
IUPAC Nameethane;propane;bis(1,2,4-trimethylbenzene);1,4-xylene
SMILESCC.CCC.Cc1ccc(C)c(C)c1.Cc1ccc(C)c(C)c1.Cc1ccc(C)cc1
InChIInChI=1S/2C9H12.C8H10.C3H8.C2H6/c2*1-7-4-5-8(2)9(3)6-7;1-7-3-5-8(2)6-4-7;1-3-2;1-2/h2*4-6H,1-3H3;3-6H,1-2H3;3H2,1-2H3;1-2H3
InChIKeyTVMYINSTYHVJEE-UHFFFAOYSA-N
XLogP9.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.73
LogP ≤ 59.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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CID 143613706
1,2,4-trimethylbenzene
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ethane;ethene;methane;1,2,4-trimethylbenzene
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azane;1,2,4-trimethylbenzene;hydrochloride
CID 174988554
1,2,3,5-tetramethylbenzene;bis(1,2,4-trimethylbenzene);1,4-xylene
CID 157447220
formonitrile;1,2,4-trimethylbenzene
CID 90728107
4-ethyl-1,2-dimethylbenzene;1,4-xylene
CID 142969887
ethane;2-fluoro-1,4-dimethylbenzene;propane
CID 144971037
1-butoxybutane;1,2,4-trimethylbenzene
CID 90311214
toluene;1,2,4-trimethylbenzene;1,2-xylene;1,3-xylene;1,4-xylene
CID 161480766
1-methoxy-2,4-dimethylbenzene;propane
CID 54037455

Frequently Asked Questions

What is the IUPAC name of ethane;propane;bis(1,2,4-trimethylbenzene);1,4-xylene?
The IUPAC name of ethane;propane;bis(1,2,4-trimethylbenzene);1,4-xylene (CID 144816879) is ethane;propane;bis(1,2,4-trimethylbenzene);1,4-xylene.
What is the SMILES notation for ethane;propane;bis(1,2,4-trimethylbenzene);1,4-xylene?
The canonical SMILES for ethane;propane;bis(1,2,4-trimethylbenzene);1,4-xylene is CC.CCC.Cc1ccc(C)c(C)c1.Cc1ccc(C)c(C)c1.Cc1ccc(C)cc1.
What is the InChIKey of ethane;propane;bis(1,2,4-trimethylbenzene);1,4-xylene?
The InChIKey is TVMYINSTYHVJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H12.C8H10.C3H8.C2H6/c2*1-7-4-5-8(2)9(3)6-7;1-7-3-5-8(2)6-4-7;1-3-2;1-2/h2*4-6H,1-3H3;3-6H,1-2H3;3H2,1-2H3;1-2H3.
What are the key properties of ethane;propane;bis(1,2,4-trimethylbenzene);1,4-xylene?
ethane;propane;bis(1,2,4-trimethylbenzene);1,4-xylene has a molecular weight of 420.73 g/mol, XLogP of 9.97, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;propane;bis(1,2,4-trimethylbenzene);1,4-xylene is sourced from PubChem (CID 144816879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).