methane;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3-xylene

C29H46 — CID 158693883

IUPACmethane;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3-xylene
SMILESC.C.C.Cc1ccc(C)c(C)c1.Cc1cccc(C)c1.Cc1cccc(C)c1C
InChIInChI=1S/2C9H12.C8H10.3CH4/c1-7-4-5-8(2)9(3)6-7;1-7-5-4-6-8(2)9(7)3;1-7-4-3-5-8(2)6-7;;;/h2*4-6H,1-3H3;3-6H,1-2H3;3*1H4
InChIKeyIGRQPHADCIGCFM-UHFFFAOYSA-N
MW394.69 g/mol
LogP9.44
Rot. Bonds

About methane;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3-xylene

methane;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3-xylene (PubChem CID 158693883) has the molecular formula C29H46 and a molecular weight of 394.69 g/mol. Its IUPAC name is methane;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3-xylene.

Molecular Properties

Compound Namemethane;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3-xylene
PubChem CID158693883
Molecular FormulaC29H46
Molecular Weight394.69 g/mol
Exact Mass394.36
IUPAC Namemethane;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3-xylene
SMILESC.C.C.Cc1ccc(C)c(C)c1.Cc1cccc(C)c1.Cc1cccc(C)c1C
InChIInChI=1S/2C9H12.C8H10.3CH4/c1-7-4-5-8(2)9(3)6-7;1-7-5-4-6-8(2)9(7)3;1-7-4-3-5-8(2)6-7;;;/h2*4-6H,1-3H3;3-6H,1-2H3;3*1H4
InChIKeyIGRQPHADCIGCFM-UHFFFAOYSA-N
XLogP9.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.69
LogP ≤ 59.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

bis(1,2,3,5-tetramethylbenzene);1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3,5-trimethylbenzene;1,3-xylene
CID 162078013
1,2,3,5-tetramethylbenzene;1,2,4,5-tetramethylbenzene;toluene;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3,5-trimethylbenzene;1,2-xylene;1,3-xylene;1,4-xylene
CID 159639769
1,2,3,4-tetramethylbenzene;1,2,3,5-tetramethylbenzene;1,2,4,5-tetramethylbenzene;toluene;1,2,3-trimethylbenzene;tris(1,2,4-trimethylbenzene);1,3,5-trimethylbenzene;1,3-xylene;1,4-xylene
CID 158819449
toluene;1,2,4-trimethylbenzene;1,2-xylene;1,3-xylene;1,4-xylene
CID 161480766
1,2,4,5-tetramethylbenzene;1,2-xylene;1,3-xylene;1,4-xylene
CID 161029481
1,1'-biphenyl;ethane;naphthalene;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3,5-trimethylbenzene
CID 159707891
1,2,4-trimethylbenzene
CID 7247
1,2,3,5-tetramethylbenzene;bis(1,2,4-trimethylbenzene);1,4-xylene
CID 157447220
1,2,4,5-tetramethylbenzene;1,2,3-trimethylbenzene
CID 158486906
methane;1,3-xylene;1,4-xylene
CID 161051420
methane;1,2,3-trimethylbenzene;1,2-xylene
CID 157250417
ethane;ethene;methane;1,2,4-trimethylbenzene
CID 144526220

Frequently Asked Questions

What is the IUPAC name of methane;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3-xylene?
The IUPAC name of methane;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3-xylene (CID 158693883) is methane;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3-xylene.
What is the SMILES notation for methane;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3-xylene?
The canonical SMILES for methane;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3-xylene is C.C.C.Cc1ccc(C)c(C)c1.Cc1cccc(C)c1.Cc1cccc(C)c1C.
What is the InChIKey of methane;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3-xylene?
The InChIKey is IGRQPHADCIGCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H12.C8H10.3CH4/c1-7-4-5-8(2)9(3)6-7;1-7-5-4-6-8(2)9(7)3;1-7-4-3-5-8(2)6-7;;;/h2*4-6H,1-3H3;3-6H,1-2H3;3*1H4.
What are the key properties of methane;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3-xylene?
methane;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3-xylene has a molecular weight of 394.69 g/mol, XLogP of 9.44, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for methane;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3-xylene is sourced from PubChem (CID 158693883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).