1,4-dimethylcyclohexane;bis(1,4-dimethylcyclohexene);3,6-dimethylcyclohexene;bis(2,5-dimethyl-1,3-dioxane);bis(2,5-dimethyloxane);1-methyl-4-[(4-methylphenyl)methyl]benzene

C73H126O6 — CID 158990896

IUPAC1,4-dimethylcyclohexane;bis(1,4-dimethylcyclohexene);3,6-dimethylcyclohexene;bis(2,5-dimethyl-1,3-dioxane);bis(2,5-dimethyloxane);1-methyl-4-[(4-methylphenyl)methyl]benzene
SMILESCC1=CCC(C)CC1.CC1=CCC(C)CC1.CC1C=CC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)OC1.CC1CCC(C)OC1.CC1COC(C)OC1.CC1COC(C)OC1.Cc1ccc(Cc2ccc(C)cc2)cc1
InChIInChI=1S/C15H16.C8H16.3C8H14.2C7H14O.2C6H12O2/c1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;4*1-7-3-5-8(2)6-4-7;2*1-6-3-4-7(2)8-5-6;2*1-5-3-7-6(2)8-4-5/h3-10H,11H2,1-2H3;7-8H,3-6H2,1-2H3;2*3,8H,4-6H2,1-2H3;3,5,7-8H,4,6H2,1-2H3;2*6-7H,3-5H2,1-2H3;2*5-6H,3-4H2,1-2H3
InChIKeyJQDMUFMRKVQAMJ-UHFFFAOYSA-N
MW1099.80 g/mol
LogP20.51
Rot. Bonds2

About 1,4-dimethylcyclohexane;bis(1,4-dimethylcyclohexene);3,6-dimethylcyclohexene;bis(2,5-dimethyl-1,3-dioxane);bis(2,5-dimethyloxane);1-methyl-4-[(4-methylphenyl)methyl]benzene

1,4-dimethylcyclohexane;bis(1,4-dimethylcyclohexene);3,6-dimethylcyclohexene;bis(2,5-dimethyl-1,3-dioxane);bis(2,5-dimethyloxane);1-methyl-4-[(4-methylphenyl)methyl]benzene (PubChem CID 158990896) has the molecular formula C73H126O6 and a molecular weight of 1099.80 g/mol. Its IUPAC name is 1,4-dimethylcyclohexane;bis(1,4-dimethylcyclohexene);3,6-dimethylcyclohexene;bis(2,5-dimethyl-1,3-dioxane);bis(2,5-dimethyloxane);1-methyl-4-[(4-methylphenyl)methyl]benzene.

Molecular Properties

Compound Name1,4-dimethylcyclohexane;bis(1,4-dimethylcyclohexene);3,6-dimethylcyclohexene;bis(2,5-dimethyl-1,3-dioxane);bis(2,5-dimethyloxane);1-methyl-4-[(4-methylphenyl)methyl]benzene
PubChem CID158990896
Molecular FormulaC73H126O6
Molecular Weight1099.80 g/mol
Exact Mass1098.96
IUPAC Name1,4-dimethylcyclohexane;bis(1,4-dimethylcyclohexene);3,6-dimethylcyclohexene;bis(2,5-dimethyl-1,3-dioxane);bis(2,5-dimethyloxane);1-methyl-4-[(4-methylphenyl)methyl]benzene
SMILESCC1=CCC(C)CC1.CC1=CCC(C)CC1.CC1C=CC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)OC1.CC1CCC(C)OC1.CC1COC(C)OC1.CC1COC(C)OC1.Cc1ccc(Cc2ccc(C)cc2)cc1
InChIInChI=1S/C15H16.C8H16.3C8H14.2C7H14O.2C6H12O2/c1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;4*1-7-3-5-8(2)6-4-7;2*1-6-3-4-7(2)8-5-6;2*1-5-3-7-6(2)8-4-5/h3-10H,11H2,1-2H3;7-8H,3-6H2,1-2H3;2*3,8H,4-6H2,1-2H3;3,5,7-8H,4,6H2,1-2H3;2*6-7H,3-5H2,1-2H3;2*5-6H,3-4H2,1-2H3
InChIKeyJQDMUFMRKVQAMJ-UHFFFAOYSA-N
XLogP20.51
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001099.80
LogP ≤ 520.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1,4-dimethylcyclohexane;bis(1,4-dimethylcyclohexene);3,6-dimethylcyclohexene;bis(2,5-dimethyl-1,3-dioxane);bis(2,5-dimethyloxane);1-methyl-4-[(4-methylphenyl)methyl]benzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethylcyclohexane;bis(1,4-dimethylcyclohexene);3,6-dimethylcyclohexene;bis(2,5-dimethyl-1,3-dioxane);bis(2,5-dimethyloxane);1-methyl-4-[(4-methylphenyl)methyl]benzene?
The IUPAC name of 1,4-dimethylcyclohexane;bis(1,4-dimethylcyclohexene);3,6-dimethylcyclohexene;bis(2,5-dimethyl-1,3-dioxane);bis(2,5-dimethyloxane);1-methyl-4-[(4-methylphenyl)methyl]benzene (CID 158990896) is 1,4-dimethylcyclohexane;bis(1,4-dimethylcyclohexene);3,6-dimethylcyclohexene;bis(2,5-dimethyl-1,3-dioxane);bis(2,5-dimethyloxane);1-methyl-4-[(4-methylphenyl)methyl]benzene.
What is the SMILES notation for 1,4-dimethylcyclohexane;bis(1,4-dimethylcyclohexene);3,6-dimethylcyclohexene;bis(2,5-dimethyl-1,3-dioxane);bis(2,5-dimethyloxane);1-methyl-4-[(4-methylphenyl)methyl]benzene?
The canonical SMILES for 1,4-dimethylcyclohexane;bis(1,4-dimethylcyclohexene);3,6-dimethylcyclohexene;bis(2,5-dimethyl-1,3-dioxane);bis(2,5-dimethyloxane);1-methyl-4-[(4-methylphenyl)methyl]benzene is CC1=CCC(C)CC1.CC1=CCC(C)CC1.CC1C=CC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)OC1.CC1CCC(C)OC1.CC1COC(C)OC1.CC1COC(C)OC1.Cc1ccc(Cc2ccc(C)cc2)cc1.
What is the InChIKey of 1,4-dimethylcyclohexane;bis(1,4-dimethylcyclohexene);3,6-dimethylcyclohexene;bis(2,5-dimethyl-1,3-dioxane);bis(2,5-dimethyloxane);1-methyl-4-[(4-methylphenyl)methyl]benzene?
The InChIKey is JQDMUFMRKVQAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16.C8H16.3C8H14.2C7H14O.2C6H12O2/c1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;4*1-7-3-5-8(2)6-4-7;2*1-6-3-4-7(2)8-5-6;2*1-5-3-7-6(2)8-4-5/h3-10H,11H2,1-2H3;7-8H,3-6H2,1-2H3;2*3,8H,4-6H2,1-2H3;3,5,7-8H,4,6H2,1-2H3;2*6-7H,3-5H2,1-2H3;2*5-6H,3-4H2,1-2H3.
What are the key properties of 1,4-dimethylcyclohexane;bis(1,4-dimethylcyclohexene);3,6-dimethylcyclohexene;bis(2,5-dimethyl-1,3-dioxane);bis(2,5-dimethyloxane);1-methyl-4-[(4-methylphenyl)methyl]benzene?
1,4-dimethylcyclohexane;bis(1,4-dimethylcyclohexene);3,6-dimethylcyclohexene;bis(2,5-dimethyl-1,3-dioxane);bis(2,5-dimethyloxane);1-methyl-4-[(4-methylphenyl)methyl]benzene has a molecular weight of 1099.80 g/mol, XLogP of 20.51, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethylcyclohexane;bis(1,4-dimethylcyclohexene);3,6-dimethylcyclohexene;bis(2,5-dimethyl-1,3-dioxane);bis(2,5-dimethyloxane);1-methyl-4-[(4-methylphenyl)methyl]benzene is sourced from PubChem (CID 158990896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).