1,1,2,2,3,3,4,4,5,5-decadeuterio-6-ethylcyclohexane;toluene;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3,5-trimethylbenzene;1,2-xylene;1,3-xylene;1,4-xylene

C66H90 — CID 157397698

IUPAC1,1,2,2,3,3,4,4,5,5-decadeuterio-6-ethylcyclohexane;toluene;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3,5-trimethylbenzene;1,2-xylene;1,3-xylene;1,4-xylene
SMILESCc1cc(C)cc(C)c1.Cc1ccc(C)c(C)c1.Cc1ccc(C)cc1.Cc1cccc(C)c1.Cc1cccc(C)c1C.Cc1ccccc1.Cc1ccccc1C.[2H]C1([2H])C(CC)C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/3C9H12.3C8H10.C8H16.C7H8/c1-7-4-8(2)6-9(3)5-7;1-7-4-5-8(2)9(3)6-7;1-7-5-4-6-8(2)9(7)3;1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7;1-7-5-3-4-6-8(7)2;1-2-8-6-4-3-5-7-8;1-7-5-3-2-4-6-7/h3*4-6H,1-3H3;3*3-6H,1-2H3;8H,2-7H2,1H3;2-6H,1H3/i;;;;;;3D2,4D2,5D2,6D2,7D2;
InChIKeyBMTRGLNJNQJTHR-BRRAFOPFSA-N
MW893.51 g/mol
LogP19.72
Rot. Bonds1

About 1,1,2,2,3,3,4,4,5,5-decadeuterio-6-ethylcyclohexane;toluene;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3,5-trimethylbenzene;1,2-xylene;1,3-xylene;1,4-xylene

1,1,2,2,3,3,4,4,5,5-decadeuterio-6-ethylcyclohexane;toluene;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3,5-trimethylbenzene;1,2-xylene;1,3-xylene;1,4-xylene (PubChem CID 157397698) has the molecular formula C66H90 and a molecular weight of 893.51 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5-decadeuterio-6-ethylcyclohexane;toluene;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3,5-trimethylbenzene;1,2-xylene;1,3-xylene;1,4-xylene.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5-decadeuterio-6-ethylcyclohexane;toluene;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3,5-trimethylbenzene;1,2-xylene;1,3-xylene;1,4-xylene
PubChem CID157397698
Molecular FormulaC66H90
Molecular Weight893.51 g/mol
Exact Mass892.77
IUPAC Name1,1,2,2,3,3,4,4,5,5-decadeuterio-6-ethylcyclohexane;toluene;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3,5-trimethylbenzene;1,2-xylene;1,3-xylene;1,4-xylene
SMILESCc1cc(C)cc(C)c1.Cc1ccc(C)c(C)c1.Cc1ccc(C)cc1.Cc1cccc(C)c1.Cc1cccc(C)c1C.Cc1ccccc1.Cc1ccccc1C.[2H]C1([2H])C(CC)C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/3C9H12.3C8H10.C8H16.C7H8/c1-7-4-8(2)6-9(3)5-7;1-7-4-5-8(2)9(3)6-7;1-7-5-4-6-8(2)9(7)3;1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7;1-7-5-3-4-6-8(7)2;1-2-8-6-4-3-5-7-8;1-7-5-3-2-4-6-7/h3*4-6H,1-3H3;3*3-6H,1-2H3;8H,2-7H2,1H3;2-6H,1H3/i;;;;;;3D2,4D2,5D2,6D2,7D2;
InChIKeyBMTRGLNJNQJTHR-BRRAFOPFSA-N
XLogP19.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.51
LogP ≤ 519.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1,1,2,2,3,3,4,4,5,5-decadeuterio-6-ethylcyclohexane;toluene;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3,5-trimethylbenzene;1,2-xylene;1,3-xylene;1,4-xylene with MolForge

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Related Compounds

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
bis(1,2,3,5-tetramethylbenzene);1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3,5-trimethylbenzene;1,3-xylene
CID 162078013
toluene;1,2,4-trimethylbenzene;1,2-xylene;1,3-xylene;1,4-xylene
CID 161480766
methane;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3-xylene
CID 158693883
1,1'-biphenyl;ethane;naphthalene;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3,5-trimethylbenzene
CID 159707891
1,2,4,5-tetramethylbenzene;1,2-xylene;1,3-xylene;1,4-xylene
CID 161029481
1,2,3,5-tetramethylbenzene;bis(1,2,4-trimethylbenzene);1,4-xylene
CID 157447220
propane;1,2-xylene;1,3-xylene
CID 153377631
ethylbenzene;toluene;1,2-xylene;1,3-xylene;1,4-xylene
CID 174313619
1,3-dimethylcyclohexane;methylcyclobutane;methylcyclohexane;methylcyclopentane;1,2,3,5-tetramethylbenzene;toluene;1,2-xylene;1,3-xylene;1,4-xylene
CID 161051504
1,2,3,4-tetramethylbenzene;toluene;1,2-xylene
CID 173333088

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5-decadeuterio-6-ethylcyclohexane;toluene;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3,5-trimethylbenzene;1,2-xylene;1,3-xylene;1,4-xylene?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5-decadeuterio-6-ethylcyclohexane;toluene;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3,5-trimethylbenzene;1,2-xylene;1,3-xylene;1,4-xylene (CID 157397698) is 1,1,2,2,3,3,4,4,5,5-decadeuterio-6-ethylcyclohexane;toluene;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3,5-trimethylbenzene;1,2-xylene;1,3-xylene;1,4-xylene.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5-decadeuterio-6-ethylcyclohexane;toluene;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3,5-trimethylbenzene;1,2-xylene;1,3-xylene;1,4-xylene?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5-decadeuterio-6-ethylcyclohexane;toluene;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3,5-trimethylbenzene;1,2-xylene;1,3-xylene;1,4-xylene is Cc1cc(C)cc(C)c1.Cc1ccc(C)c(C)c1.Cc1ccc(C)cc1.Cc1cccc(C)c1.Cc1cccc(C)c1C.Cc1ccccc1.Cc1ccccc1C.[2H]C1([2H])C(CC)C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H].
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5-decadeuterio-6-ethylcyclohexane;toluene;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3,5-trimethylbenzene;1,2-xylene;1,3-xylene;1,4-xylene?
The InChIKey is BMTRGLNJNQJTHR-BRRAFOPFSA-N. The full InChI is InChI=1S/3C9H12.3C8H10.C8H16.C7H8/c1-7-4-8(2)6-9(3)5-7;1-7-4-5-8(2)9(3)6-7;1-7-5-4-6-8(2)9(7)3;1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7;1-7-5-3-4-6-8(7)2;1-2-8-6-4-3-5-7-8;1-7-5-3-2-4-6-7/h3*4-6H,1-3H3;3*3-6H,1-2H3;8H,2-7H2,1H3;2-6H,1H3/i;;;;;;3D2,4D2,5D2,6D2,7D2;.
What are the key properties of 1,1,2,2,3,3,4,4,5,5-decadeuterio-6-ethylcyclohexane;toluene;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3,5-trimethylbenzene;1,2-xylene;1,3-xylene;1,4-xylene?
1,1,2,2,3,3,4,4,5,5-decadeuterio-6-ethylcyclohexane;toluene;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3,5-trimethylbenzene;1,2-xylene;1,3-xylene;1,4-xylene has a molecular weight of 893.51 g/mol, XLogP of 19.72, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5-decadeuterio-6-ethylcyclohexane;toluene;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3,5-trimethylbenzene;1,2-xylene;1,3-xylene;1,4-xylene is sourced from PubChem (CID 157397698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).