ethane;ethylbenzene;methane;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene;1,4-xylene

C49H63- — CID 159108053

IUPACethane;ethylbenzene;methane;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene;1,4-xylene
SMILESC.C.CCc1ccccc1.Cc1ccc(-c2ccc(C)cc2)cc1.Cc1ccc(C)cc1.Cc1ccc(Cc2ccc(C)cc2)cc1.[CH2-]C
InChIInChI=1S/C15H16.C14H14.2C8H10.C2H5.2CH4/c1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;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;1-2-8-6-4-3-5-7-8;1-2;;/h3-10H,11H2,1-2H3;3-10H,1-2H3;3-6H,1-2H3;3-7H,2H2,1H3;1H2,2H3;2*1H4/q;;;;-1;;
InChIKeyKEDHKONZPWVRED-UHFFFAOYSA-N
MW652.04 g/mol
LogP14.53
Rot. Bonds4

About ethane;ethylbenzene;methane;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene;1,4-xylene

ethane;ethylbenzene;methane;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene;1,4-xylene (PubChem CID 159108053) has the molecular formula C49H63- and a molecular weight of 652.04 g/mol. Its IUPAC name is ethane;ethylbenzene;methane;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene;1,4-xylene.

Molecular Properties

Compound Nameethane;ethylbenzene;methane;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene;1,4-xylene
PubChem CID159108053
Molecular FormulaC49H63-
Molecular Weight652.04 g/mol
Exact Mass651.49
IUPAC Nameethane;ethylbenzene;methane;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene;1,4-xylene
SMILESC.C.CCc1ccccc1.Cc1ccc(-c2ccc(C)cc2)cc1.Cc1ccc(C)cc1.Cc1ccc(Cc2ccc(C)cc2)cc1.[CH2-]C
InChIInChI=1S/C15H16.C14H14.2C8H10.C2H5.2CH4/c1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;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;1-2-8-6-4-3-5-7-8;1-2;;/h3-10H,11H2,1-2H3;3-10H,1-2H3;3-6H,1-2H3;3-7H,2H2,1H3;1H2,2H3;2*1H4/q;;;;-1;;
InChIKeyKEDHKONZPWVRED-UHFFFAOYSA-N
XLogP14.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.04
LogP ≤ 514.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze ethane;ethylbenzene;methane;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene;1,4-xylene with MolForge

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Related Compounds

1-benzyl-4-ethylbenzene;methane
CID 144571765
ethylbenzene;1-ethyl-4-methylbenzene;propane
CID 160625021
1-ethyl-4-methylcyclodeca-1,3,5,7,9-pentaene
CID 123858491
1-[(4-ethylphenyl)methyl]-4-[[4-[(4-methylphenyl)methyl]phenyl]methyl]benzene
CID 23525828
1-benzyl-4-methylbenzene;toluene
CID 144690555
bicyclo[2.2.0]hexa-1,3,5-triene;ethylbenzene
CID 175075360
ethylbenzene;methane;propane;toluene
CID 159984760
ethane;1-ethyl-4-phenylbenzene;methane
CID 142852812
1,4-bis[(4-ethylphenyl)methyl]benzene;ethane;1-ethyl-4-[[4-[4-[(4-ethylphenyl)methyl]phenyl]phenyl]methyl]benzene
CID 163605506
1,4-bis(4-benzylphenyl)benzene
CID 58251041
ethane;ethene;1-methyl-4-[(4-phenylphenyl)methyl]benzene;propane;toluene
CID 143037410
benzylbenzene;propane;toluene
CID 90753545

Frequently Asked Questions

What is the IUPAC name of ethane;ethylbenzene;methane;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene;1,4-xylene?
The IUPAC name of ethane;ethylbenzene;methane;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene;1,4-xylene (CID 159108053) is ethane;ethylbenzene;methane;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene;1,4-xylene.
What is the SMILES notation for ethane;ethylbenzene;methane;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene;1,4-xylene?
The canonical SMILES for ethane;ethylbenzene;methane;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene;1,4-xylene is C.C.CCc1ccccc1.Cc1ccc(-c2ccc(C)cc2)cc1.Cc1ccc(C)cc1.Cc1ccc(Cc2ccc(C)cc2)cc1.[CH2-]C.
What is the InChIKey of ethane;ethylbenzene;methane;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene;1,4-xylene?
The InChIKey is KEDHKONZPWVRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16.C14H14.2C8H10.C2H5.2CH4/c1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;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;1-2-8-6-4-3-5-7-8;1-2;;/h3-10H,11H2,1-2H3;3-10H,1-2H3;3-6H,1-2H3;3-7H,2H2,1H3;1H2,2H3;2*1H4/q;;;;-1;;.
What are the key properties of ethane;ethylbenzene;methane;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene;1,4-xylene?
ethane;ethylbenzene;methane;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene;1,4-xylene has a molecular weight of 652.04 g/mol, XLogP of 14.53, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethylbenzene;methane;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene;1,4-xylene is sourced from PubChem (CID 159108053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).