bis(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);bis(2-fluoro-1,4-dimethylcyclohexane);molecular hydrogen;trihydrate

C48H98F2O3 — CID 160605414

About bis(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);bis(2-fluoro-1,4-dimethylcyclohexane);molecular hydrogen;trihydrate

bis(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);bis(2-fluoro-1,4-dimethylcyclohexane);molecular hydrogen;trihydrate (PubChem CID 160605414) has the molecular formula C48H98F2O3 and a molecular weight of 761.30 g/mol. Its IUPAC name is bis(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);bis(2-fluoro-1,4-dimethylcyclohexane);molecular hydrogen;trihydrate.

Molecular Properties

• Compound Name: bis(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);bis(2-fluoro-1,4-dimethylcyclohexane);molecular hydrogen;trihydrate
• PubChem CID: 160605414
• Molecular Formula: C48H98F2O3
• Molecular Weight: 761.30 g/mol
• Exact Mass: 760.75
• IUPAC Name: bis(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);bis(2-fluoro-1,4-dimethylcyclohexane);molecular hydrogen;trihydrate
• SMILES: CC1=CCC(C)CC1.CC1=CCC(C)CC1.CC1CCC(C)C(F)C1.CC1CCC(C)C(F)C1.CC1CCC(C)CC1.CC1CCC(C)CC1.O.O.O.[H][H]
• InChI: InChI=1S/2C8H15F.2C8H16.2C8H14.3H2O.H2/c2*1-6-3-4-7(2)8(9)5-6;4*1-7-3-5-8(2)6-4-7;;;;/h2*6-8H,3-5H2,1-2H3;2*7-8H,3-6H2,1-2H3;2*3,8H,4-6H2,1-2H3;3*1H2;1H
• InChIKey: QIRRLNWXNBVNTN-UHFFFAOYSA-N
• XLogP: 14.50
• TPSA: 94.50 Ų
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.30
LogP ≤ 5	14.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);bis(2-fluoro-1,4-dimethylcyclohexane);molecular hydrogen;trihydrate?

The IUPAC name of bis(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);bis(2-fluoro-1,4-dimethylcyclohexane);molecular hydrogen;trihydrate (CID 160605414) is bis(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);bis(2-fluoro-1,4-dimethylcyclohexane);molecular hydrogen;trihydrate.

What is the SMILES notation for bis(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);bis(2-fluoro-1,4-dimethylcyclohexane);molecular hydrogen;trihydrate?

The canonical SMILES for bis(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);bis(2-fluoro-1,4-dimethylcyclohexane);molecular hydrogen;trihydrate is CC1=CCC(C)CC1.CC1=CCC(C)CC1.CC1CCC(C)C(F)C1.CC1CCC(C)C(F)C1.CC1CCC(C)CC1.CC1CCC(C)CC1.O.O.O.[H][H].

What is the InChIKey of bis(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);bis(2-fluoro-1,4-dimethylcyclohexane);molecular hydrogen;trihydrate?

The InChIKey is QIRRLNWXNBVNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H15F.2C8H16.2C8H14.3H2O.H2/c2*1-6-3-4-7(2)8(9)5-6;4*1-7-3-5-8(2)6-4-7;;;;/h2*6-8H,3-5H2,1-2H3;2*7-8H,3-6H2,1-2H3;2*3,8H,4-6H2,1-2H3;3*1H2;1H.

What are the key properties of bis(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);bis(2-fluoro-1,4-dimethylcyclohexane);molecular hydrogen;trihydrate?

bis(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);bis(2-fluoro-1,4-dimethylcyclohexane);molecular hydrogen;trihydrate has a molecular weight of 761.30 g/mol, XLogP of 14.50, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);bis(2-fluoro-1,4-dimethylcyclohexane);molecular hydrogen;trihydrate is sourced from PubChem (CID 160605414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).