1,3-dimethylcyclohexane;methylcyclobutane;methylcyclohexane;methylcyclopentane;1,2,3,5-tetramethylbenzene;toluene;1,2-xylene;1,3-xylene;1,4-xylene

C67H104 — CID 161051504

IUPAC1,3-dimethylcyclohexane;methylcyclobutane;methylcyclohexane;methylcyclopentane;1,2,3,5-tetramethylbenzene;toluene;1,2-xylene;1,3-xylene;1,4-xylene
SMILESCC1CCC1.CC1CCCC(C)C1.CC1CCCC1.CC1CCCCC1.Cc1cc(C)c(C)c(C)c1.Cc1ccc(C)cc1.Cc1cccc(C)c1.Cc1ccccc1.Cc1ccccc1C
InChIInChI=1S/C10H14.C8H10.C8H16.2C8H10.C7H14.C7H8.C6H12.C5H10/c1-7-5-8(2)10(4)9(3)6-7;1-7-3-5-8(2)6-4-7;2*1-7-4-3-5-8(2)6-7;1-7-5-3-4-6-8(7)2;2*1-7-5-3-2-4-6-7;1-6-4-2-3-5-6;1-5-3-2-4-5/h5-6H,1-4H3;3-6H,1-2H3;7-8H,3-6H2,1-2H3;2*3-6H,1-2H3;7H,2-6H2,1H3;2-6H,1H3;6H,2-5H2,1H3;5H,2-4H2,1H3
InChIKeyUCEUPOSEJMKDBU-UHFFFAOYSA-N
MW909.57 g/mol
LogP21.25
Rot. Bonds

About 1,3-dimethylcyclohexane;methylcyclobutane;methylcyclohexane;methylcyclopentane;1,2,3,5-tetramethylbenzene;toluene;1,2-xylene;1,3-xylene;1,4-xylene

1,3-dimethylcyclohexane;methylcyclobutane;methylcyclohexane;methylcyclopentane;1,2,3,5-tetramethylbenzene;toluene;1,2-xylene;1,3-xylene;1,4-xylene (PubChem CID 161051504) has the molecular formula C67H104 and a molecular weight of 909.57 g/mol. Its IUPAC name is 1,3-dimethylcyclohexane;methylcyclobutane;methylcyclohexane;methylcyclopentane;1,2,3,5-tetramethylbenzene;toluene;1,2-xylene;1,3-xylene;1,4-xylene.

Molecular Properties

Compound Name1,3-dimethylcyclohexane;methylcyclobutane;methylcyclohexane;methylcyclopentane;1,2,3,5-tetramethylbenzene;toluene;1,2-xylene;1,3-xylene;1,4-xylene
PubChem CID161051504
Molecular FormulaC67H104
Molecular Weight909.57 g/mol
Exact Mass908.81
IUPAC Name1,3-dimethylcyclohexane;methylcyclobutane;methylcyclohexane;methylcyclopentane;1,2,3,5-tetramethylbenzene;toluene;1,2-xylene;1,3-xylene;1,4-xylene
SMILESCC1CCC1.CC1CCCC(C)C1.CC1CCCC1.CC1CCCCC1.Cc1cc(C)c(C)c(C)c1.Cc1ccc(C)cc1.Cc1cccc(C)c1.Cc1ccccc1.Cc1ccccc1C
InChIInChI=1S/C10H14.C8H10.C8H16.2C8H10.C7H14.C7H8.C6H12.C5H10/c1-7-5-8(2)10(4)9(3)6-7;1-7-3-5-8(2)6-4-7;2*1-7-4-3-5-8(2)6-7;1-7-5-3-4-6-8(7)2;2*1-7-5-3-2-4-6-7;1-6-4-2-3-5-6;1-5-3-2-4-5/h5-6H,1-4H3;3-6H,1-2H3;7-8H,3-6H2,1-2H3;2*3-6H,1-2H3;7H,2-6H2,1H3;2-6H,1H3;6H,2-5H2,1H3;5H,2-4H2,1H3
InChIKeyUCEUPOSEJMKDBU-UHFFFAOYSA-N
XLogP21.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.57
LogP ≤ 521.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1,3-dimethylcyclohexane;methylcyclobutane;methylcyclohexane;methylcyclopentane;1,2,3,5-tetramethylbenzene;toluene;1,2-xylene;1,3-xylene;1,4-xylene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethylcyclohexane;methylcyclobutane;methylcyclohexane;methylcyclopentane;1,2,3,5-tetramethylbenzene;toluene;1,2-xylene;1,3-xylene;1,4-xylene?
The IUPAC name of 1,3-dimethylcyclohexane;methylcyclobutane;methylcyclohexane;methylcyclopentane;1,2,3,5-tetramethylbenzene;toluene;1,2-xylene;1,3-xylene;1,4-xylene (CID 161051504) is 1,3-dimethylcyclohexane;methylcyclobutane;methylcyclohexane;methylcyclopentane;1,2,3,5-tetramethylbenzene;toluene;1,2-xylene;1,3-xylene;1,4-xylene.
What is the SMILES notation for 1,3-dimethylcyclohexane;methylcyclobutane;methylcyclohexane;methylcyclopentane;1,2,3,5-tetramethylbenzene;toluene;1,2-xylene;1,3-xylene;1,4-xylene?
The canonical SMILES for 1,3-dimethylcyclohexane;methylcyclobutane;methylcyclohexane;methylcyclopentane;1,2,3,5-tetramethylbenzene;toluene;1,2-xylene;1,3-xylene;1,4-xylene is CC1CCC1.CC1CCCC(C)C1.CC1CCCC1.CC1CCCCC1.Cc1cc(C)c(C)c(C)c1.Cc1ccc(C)cc1.Cc1cccc(C)c1.Cc1ccccc1.Cc1ccccc1C.
What is the InChIKey of 1,3-dimethylcyclohexane;methylcyclobutane;methylcyclohexane;methylcyclopentane;1,2,3,5-tetramethylbenzene;toluene;1,2-xylene;1,3-xylene;1,4-xylene?
The InChIKey is UCEUPOSEJMKDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14.C8H10.C8H16.2C8H10.C7H14.C7H8.C6H12.C5H10/c1-7-5-8(2)10(4)9(3)6-7;1-7-3-5-8(2)6-4-7;2*1-7-4-3-5-8(2)6-7;1-7-5-3-4-6-8(7)2;2*1-7-5-3-2-4-6-7;1-6-4-2-3-5-6;1-5-3-2-4-5/h5-6H,1-4H3;3-6H,1-2H3;7-8H,3-6H2,1-2H3;2*3-6H,1-2H3;7H,2-6H2,1H3;2-6H,1H3;6H,2-5H2,1H3;5H,2-4H2,1H3.
What are the key properties of 1,3-dimethylcyclohexane;methylcyclobutane;methylcyclohexane;methylcyclopentane;1,2,3,5-tetramethylbenzene;toluene;1,2-xylene;1,3-xylene;1,4-xylene?
1,3-dimethylcyclohexane;methylcyclobutane;methylcyclohexane;methylcyclopentane;1,2,3,5-tetramethylbenzene;toluene;1,2-xylene;1,3-xylene;1,4-xylene has a molecular weight of 909.57 g/mol, XLogP of 21.25, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylcyclohexane;methylcyclobutane;methylcyclohexane;methylcyclopentane;1,2,3,5-tetramethylbenzene;toluene;1,2-xylene;1,3-xylene;1,4-xylene is sourced from PubChem (CID 161051504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).