ethane;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;1,3-xylene;1,4-xylene

C53H72 — CID 167696402

IUPACethane;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;1,3-xylene;1,4-xylene
SMILESCC.CC.CC.Cc1ccc(-c2ccc(C)cc2)cc1.Cc1ccc(C(C)(C)c2ccc(C)cc2)cc1.Cc1ccc(C)cc1.Cc1cccc(C)c1
InChIInChI=1S/C17H20.C14H14.2C8H10.3C2H6/c1-13-5-9-15(10-6-13)17(3,4)16-11-7-14(2)8-12-16;1-11-3-7-13(8-4-11)14-9-5-12(2)6-10-14;1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7;3*1-2/h5-12H,1-4H3;3-10H,1-2H3;2*3-6H,1-2H3;3*1-2H3
InChIKeyXSHVXIBADWVUMW-UHFFFAOYSA-N
MW709.16 g/mol
LogP16.29
Rot. Bonds3

About ethane;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;1,3-xylene;1,4-xylene

ethane;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;1,3-xylene;1,4-xylene (PubChem CID 167696402) has the molecular formula C53H72 and a molecular weight of 709.16 g/mol. Its IUPAC name is ethane;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;1,3-xylene;1,4-xylene.

Molecular Properties

Compound Nameethane;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;1,3-xylene;1,4-xylene
PubChem CID167696402
Molecular FormulaC53H72
Molecular Weight709.16 g/mol
Exact Mass708.56
IUPAC Nameethane;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;1,3-xylene;1,4-xylene
SMILESCC.CC.CC.Cc1ccc(-c2ccc(C)cc2)cc1.Cc1ccc(C(C)(C)c2ccc(C)cc2)cc1.Cc1ccc(C)cc1.Cc1cccc(C)c1
InChIInChI=1S/C17H20.C14H14.2C8H10.3C2H6/c1-13-5-9-15(10-6-13)17(3,4)16-11-7-14(2)8-12-16;1-11-3-7-13(8-4-11)14-9-5-12(2)6-10-14;1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7;3*1-2/h5-12H,1-4H3;3-10H,1-2H3;2*3-6H,1-2H3;3*1-2H3
InChIKeyXSHVXIBADWVUMW-UHFFFAOYSA-N
XLogP16.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.16
LogP ≤ 516.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

ethane;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene
CID 145481867
ethane;1,3-xylene;1,4-xylene
CID 145425556
1-methyl-4-(2-phenylpropan-2-yl)benzene;1-methyl-4-[2-[3-(2-phenylpropan-2-yl)phenyl]propan-2-yl]benzene;1-methyl-4-[2-[4-(2-phenylpropan-2-yl)phenyl]propan-2-yl]benzene
CID 159818582
1-(4-methylphenoxy)-4-[4-[4-[2-[3-[2-(4-methylphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]phenoxy]benzene
CID 159990763
butane;3,3-diethylpentane;3,3-dimethylpentane;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;1,3-xylene
CID 163798008
methane;1,3-xylene;1,4-xylene
CID 161051420
ethane;1,3-xylene
CID 54570178
1-[1,1-bis(4-methylphenyl)ethyl]-4-[2-(4-methylphenyl)propan-2-yl]benzene
CID 20734477
ethane;methane;1,3-xylene
CID 145463381
1-methyl-4-[2-[3-[2-methyl-2-(4-methylphenyl)propyl]phenyl]propan-2-yl]benzene
CID 143650354
1-methyl-3-[4-[3-(4-methylphenyl)phenyl]phenyl]benzene
CID 58892418
methane;1-methyl-3-(4-methylphenyl)benzene
CID 158328523

Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;1,3-xylene;1,4-xylene?
The IUPAC name of ethane;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;1,3-xylene;1,4-xylene (CID 167696402) is ethane;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;1,3-xylene;1,4-xylene.
What is the SMILES notation for ethane;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;1,3-xylene;1,4-xylene?
The canonical SMILES for ethane;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;1,3-xylene;1,4-xylene is CC.CC.CC.Cc1ccc(-c2ccc(C)cc2)cc1.Cc1ccc(C(C)(C)c2ccc(C)cc2)cc1.Cc1ccc(C)cc1.Cc1cccc(C)c1.
What is the InChIKey of ethane;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;1,3-xylene;1,4-xylene?
The InChIKey is XSHVXIBADWVUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20.C14H14.2C8H10.3C2H6/c1-13-5-9-15(10-6-13)17(3,4)16-11-7-14(2)8-12-16;1-11-3-7-13(8-4-11)14-9-5-12(2)6-10-14;1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7;3*1-2/h5-12H,1-4H3;3-10H,1-2H3;2*3-6H,1-2H3;3*1-2H3.
What are the key properties of ethane;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;1,3-xylene;1,4-xylene?
ethane;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;1,3-xylene;1,4-xylene has a molecular weight of 709.16 g/mol, XLogP of 16.29, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;1,3-xylene;1,4-xylene is sourced from PubChem (CID 167696402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).