tris(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);bis(2,5-dimethyloxane);molecular hydrogen;hydrate

C54H108O3 — CID 169425240

IUPACtris(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);bis(2,5-dimethyloxane);molecular hydrogen;hydrate
SMILESCC1=CCC(C)CC1.CC1=CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)OC1.CC1CCC(C)OC1.O.[H][H]
InChIInChI=1S/3C8H16.2C8H14.2C7H14O.H2O.H2/c5*1-7-3-5-8(2)6-4-7;2*1-6-3-4-7(2)8-5-6;;/h3*7-8H,3-6H2,1-2H3;2*3,8H,4-6H2,1-2H3;2*6-7H,3-5H2,1-2H3;1H2;1H
InChIKeyMCYFPCAZSWZFRI-UHFFFAOYSA-N
MW805.45 g/mol
LogP17.07
Rot. Bonds

About tris(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);bis(2,5-dimethyloxane);molecular hydrogen;hydrate

tris(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);bis(2,5-dimethyloxane);molecular hydrogen;hydrate (PubChem CID 169425240) has the molecular formula C54H108O3 and a molecular weight of 805.45 g/mol. Its IUPAC name is tris(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);bis(2,5-dimethyloxane);molecular hydrogen;hydrate.

Molecular Properties

Compound Nametris(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);bis(2,5-dimethyloxane);molecular hydrogen;hydrate
PubChem CID169425240
Molecular FormulaC54H108O3
Molecular Weight805.45 g/mol
Exact Mass804.83
IUPAC Nametris(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);bis(2,5-dimethyloxane);molecular hydrogen;hydrate
SMILESCC1=CCC(C)CC1.CC1=CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)OC1.CC1CCC(C)OC1.O.[H][H]
InChIInChI=1S/3C8H16.2C8H14.2C7H14O.H2O.H2/c5*1-7-3-5-8(2)6-4-7;2*1-6-3-4-7(2)8-5-6;;/h3*7-8H,3-6H2,1-2H3;2*3,8H,4-6H2,1-2H3;2*6-7H,3-5H2,1-2H3;1H2;1H
InChIKeyMCYFPCAZSWZFRI-UHFFFAOYSA-N
XLogP17.07
TPSA49.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.45
LogP ≤ 517.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);bis(2,5-dimethyloxane);molecular hydrogen;hydrate?
The IUPAC name of tris(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);bis(2,5-dimethyloxane);molecular hydrogen;hydrate (CID 169425240) is tris(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);bis(2,5-dimethyloxane);molecular hydrogen;hydrate.
What is the SMILES notation for tris(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);bis(2,5-dimethyloxane);molecular hydrogen;hydrate?
The canonical SMILES for tris(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);bis(2,5-dimethyloxane);molecular hydrogen;hydrate is CC1=CCC(C)CC1.CC1=CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)OC1.CC1CCC(C)OC1.O.[H][H].
What is the InChIKey of tris(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);bis(2,5-dimethyloxane);molecular hydrogen;hydrate?
The InChIKey is MCYFPCAZSWZFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/3C8H16.2C8H14.2C7H14O.H2O.H2/c5*1-7-3-5-8(2)6-4-7;2*1-6-3-4-7(2)8-5-6;;/h3*7-8H,3-6H2,1-2H3;2*3,8H,4-6H2,1-2H3;2*6-7H,3-5H2,1-2H3;1H2;1H.
What are the key properties of tris(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);bis(2,5-dimethyloxane);molecular hydrogen;hydrate?
tris(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);bis(2,5-dimethyloxane);molecular hydrogen;hydrate has a molecular weight of 805.45 g/mol, XLogP of 17.07, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);bis(2,5-dimethyloxane);molecular hydrogen;hydrate is sourced from PubChem (CID 169425240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).