2,3-difluoro-1-methyl-4-(4-methylcyclohexyl)cyclohexane;1-ethenyl-4-(4-methylcyclohexyl)cyclohexane;1-methyl-4-(4-methylcyclohexyl)cyclohexane;1-methyl-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane;octahydrate

C59H120F2O8 — CID 160792991

IUPAC2,3-difluoro-1-methyl-4-(4-methylcyclohexyl)cyclohexane;1-ethenyl-4-(4-methylcyclohexyl)cyclohexane;1-methyl-4-(4-methylcyclohexyl)cyclohexane;1-methyl-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane;octahydrate
SMILESC/C=C/C1CCC(C2CCC(C)CC2)CC1.C=CC1CCC(C2CCC(C)CC2)CC1.CC1CCC(C2CCC(C)C(F)C2F)CC1.CC1CCC(C2CCC(C)CC2)CC1.O.O.O.O.O.O.O.O
InChIInChI=1S/C16H28.C15H26.C14H24F2.C14H26.8H2O/c1-3-4-14-7-11-16(12-8-14)15-9-5-13(2)6-10-15;1-3-13-6-10-15(11-7-13)14-8-4-12(2)5-9-14;1-9-3-6-11(7-4-9)12-8-5-10(2)13(15)14(12)16;1-11-3-7-13(8-4-11)14-9-5-12(2)6-10-14;;;;;;;;/h3-4,13-16H,5-12H2,1-2H3;3,12-15H,1,4-11H2,2H3;9-14H,3-8H2,1-2H3;11-14H,3-10H2,1-2H3;8*1H2/b4-3+;;;;;;;;;;;
InChIKeyJULHKFUVBRMOLM-JKZNWBFHSA-N
MW995.60 g/mol
LogP12.58
Rot. Bonds6

About 2,3-difluoro-1-methyl-4-(4-methylcyclohexyl)cyclohexane;1-ethenyl-4-(4-methylcyclohexyl)cyclohexane;1-methyl-4-(4-methylcyclohexyl)cyclohexane;1-methyl-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane;octahydrate

2,3-difluoro-1-methyl-4-(4-methylcyclohexyl)cyclohexane;1-ethenyl-4-(4-methylcyclohexyl)cyclohexane;1-methyl-4-(4-methylcyclohexyl)cyclohexane;1-methyl-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane;octahydrate (PubChem CID 160792991) has the molecular formula C59H120F2O8 and a molecular weight of 995.60 g/mol. Its IUPAC name is 2,3-difluoro-1-methyl-4-(4-methylcyclohexyl)cyclohexane;1-ethenyl-4-(4-methylcyclohexyl)cyclohexane;1-methyl-4-(4-methylcyclohexyl)cyclohexane;1-methyl-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane;octahydrate.

Molecular Properties

Compound Name2,3-difluoro-1-methyl-4-(4-methylcyclohexyl)cyclohexane;1-ethenyl-4-(4-methylcyclohexyl)cyclohexane;1-methyl-4-(4-methylcyclohexyl)cyclohexane;1-methyl-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane;octahydrate
PubChem CID160792991
Molecular FormulaC59H120F2O8
Molecular Weight995.60 g/mol
Exact Mass994.90
IUPAC Name2,3-difluoro-1-methyl-4-(4-methylcyclohexyl)cyclohexane;1-ethenyl-4-(4-methylcyclohexyl)cyclohexane;1-methyl-4-(4-methylcyclohexyl)cyclohexane;1-methyl-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane;octahydrate
SMILESC/C=C/C1CCC(C2CCC(C)CC2)CC1.C=CC1CCC(C2CCC(C)CC2)CC1.CC1CCC(C2CCC(C)C(F)C2F)CC1.CC1CCC(C2CCC(C)CC2)CC1.O.O.O.O.O.O.O.O
InChIInChI=1S/C16H28.C15H26.C14H24F2.C14H26.8H2O/c1-3-4-14-7-11-16(12-8-14)15-9-5-13(2)6-10-15;1-3-13-6-10-15(11-7-13)14-8-4-12(2)5-9-14;1-9-3-6-11(7-4-9)12-8-5-10(2)13(15)14(12)16;1-11-3-7-13(8-4-11)14-9-5-12(2)6-10-14;;;;;;;;/h3-4,13-16H,5-12H2,1-2H3;3,12-15H,1,4-11H2,2H3;9-14H,3-8H2,1-2H3;11-14H,3-10H2,1-2H3;8*1H2/b4-3+;;;;;;;;;;;
InChIKeyJULHKFUVBRMOLM-JKZNWBFHSA-N
XLogP12.58
TPSA252.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500995.60
LogP ≤ 512.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2,3-difluoro-1-methyl-4-(4-methylcyclohexyl)cyclohexane;1-ethenyl-4-(4-methylcyclohexyl)cyclohexane;1-methyl-4-(4-methylcyclohexyl)cyclohexane;1-methyl-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane;octahydrate with MolForge

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Related Compounds

2,3-difluoro-1-methyl-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]cyclohexane
CID 59866396
2,3-difluoro-1-methyl-4-(4-methylcyclohexyl)cyclohexane;hydrate
CID 160840388
bis(1-(2,3-difluoro-4-methylcyclohexyl)-2,3-difluoro-4-(4-methylcyclohexyl)cyclohexane);tetrakis(2,3-difluoro-1-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane);molecular hydrogen;decahydrate
CID 162010835
1-[4-(2-cyclohexylethenyl)cyclohexyl]-2,3-difluoro-4-methylcyclohexane
CID 143932548
2-methyl-4-(4-methylcyclohexyl)-1-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane
CID 59775475
methane;1-methyl-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane
CID 159017755
4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2,3-difluorocyclohexan-1-ol
CID 89059440
2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexan-1-ol;ethane;prop-1-ene
CID 144922818
2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-prop-2-enylcyclohexane;molecular hydrogen;hydrate
CID 159079848
2-(2,3-difluoro-4-methylcyclohexyl)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;trihydrate
CID 158616195
1-but-3-enyl-4-(4-methylcyclohexyl)cyclohexane;1-ethenyl-4-(4-ethenylcyclohexyl)cyclohexane;1-ethenyl-4-(4-methylcyclohexyl)cyclohexane;1-ethenyl-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane;1-methyl-4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexane;1-methyl-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane;molecular hydrogen;1-[(E)-prop-1-enyl]-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane
CID 161342779
1-but-3-enyl-4-(4-methylcyclohexyl)cyclohexane;1-ethenyl-4-(4-methylcyclohexyl)cyclohexane;1-methyl-4-(4-methylcyclohexyl)cyclohexane;1-methyl-4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexane;1-methyl-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane;molecular hydrogen
CID 158903641

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-methyl-4-(4-methylcyclohexyl)cyclohexane;1-ethenyl-4-(4-methylcyclohexyl)cyclohexane;1-methyl-4-(4-methylcyclohexyl)cyclohexane;1-methyl-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane;octahydrate?
The IUPAC name of 2,3-difluoro-1-methyl-4-(4-methylcyclohexyl)cyclohexane;1-ethenyl-4-(4-methylcyclohexyl)cyclohexane;1-methyl-4-(4-methylcyclohexyl)cyclohexane;1-methyl-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane;octahydrate (CID 160792991) is 2,3-difluoro-1-methyl-4-(4-methylcyclohexyl)cyclohexane;1-ethenyl-4-(4-methylcyclohexyl)cyclohexane;1-methyl-4-(4-methylcyclohexyl)cyclohexane;1-methyl-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane;octahydrate.
What is the SMILES notation for 2,3-difluoro-1-methyl-4-(4-methylcyclohexyl)cyclohexane;1-ethenyl-4-(4-methylcyclohexyl)cyclohexane;1-methyl-4-(4-methylcyclohexyl)cyclohexane;1-methyl-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane;octahydrate?
The canonical SMILES for 2,3-difluoro-1-methyl-4-(4-methylcyclohexyl)cyclohexane;1-ethenyl-4-(4-methylcyclohexyl)cyclohexane;1-methyl-4-(4-methylcyclohexyl)cyclohexane;1-methyl-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane;octahydrate is C/C=C/C1CCC(C2CCC(C)CC2)CC1.C=CC1CCC(C2CCC(C)CC2)CC1.CC1CCC(C2CCC(C)C(F)C2F)CC1.CC1CCC(C2CCC(C)CC2)CC1.O.O.O.O.O.O.O.O.
What is the InChIKey of 2,3-difluoro-1-methyl-4-(4-methylcyclohexyl)cyclohexane;1-ethenyl-4-(4-methylcyclohexyl)cyclohexane;1-methyl-4-(4-methylcyclohexyl)cyclohexane;1-methyl-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane;octahydrate?
The InChIKey is JULHKFUVBRMOLM-JKZNWBFHSA-N. The full InChI is InChI=1S/C16H28.C15H26.C14H24F2.C14H26.8H2O/c1-3-4-14-7-11-16(12-8-14)15-9-5-13(2)6-10-15;1-3-13-6-10-15(11-7-13)14-8-4-12(2)5-9-14;1-9-3-6-11(7-4-9)12-8-5-10(2)13(15)14(12)16;1-11-3-7-13(8-4-11)14-9-5-12(2)6-10-14;;;;;;;;/h3-4,13-16H,5-12H2,1-2H3;3,12-15H,1,4-11H2,2H3;9-14H,3-8H2,1-2H3;11-14H,3-10H2,1-2H3;8*1H2/b4-3+;;;;;;;;;;;.
What are the key properties of 2,3-difluoro-1-methyl-4-(4-methylcyclohexyl)cyclohexane;1-ethenyl-4-(4-methylcyclohexyl)cyclohexane;1-methyl-4-(4-methylcyclohexyl)cyclohexane;1-methyl-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane;octahydrate?
2,3-difluoro-1-methyl-4-(4-methylcyclohexyl)cyclohexane;1-ethenyl-4-(4-methylcyclohexyl)cyclohexane;1-methyl-4-(4-methylcyclohexyl)cyclohexane;1-methyl-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane;octahydrate has a molecular weight of 995.60 g/mol, XLogP of 12.58, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-methyl-4-(4-methylcyclohexyl)cyclohexane;1-ethenyl-4-(4-methylcyclohexyl)cyclohexane;1-methyl-4-(4-methylcyclohexyl)cyclohexane;1-methyl-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane;octahydrate is sourced from PubChem (CID 160792991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).