bis(1-methyl-4-(4-methylcyclohexyl)cyclohexane);molecular hydrogen;1,2,3-trimethyl-5-(4-methylcyclohexyl)cyclohexane;hydrate

C44H94O — CID 160608283

IUPACbis(1-methyl-4-(4-methylcyclohexyl)cyclohexane);molecular hydrogen;1,2,3-trimethyl-5-(4-methylcyclohexyl)cyclohexane;hydrate
SMILESCC1CCC(C2CC(C)C(C)C(C)C2)CC1.CC1CCC(C2CCC(C)CC2)CC1.CC1CCC(C2CCC(C)CC2)CC1.O.[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C16H30.2C14H26.H2O.5H2/c1-11-5-7-15(8-6-11)16-9-12(2)14(4)13(3)10-16;2*1-11-3-7-13(8-4-11)14-9-5-12(2)6-10-14;;;;;;/h11-16H,5-10H2,1-4H3;2*11-14H,3-10H2,1-2H3;1H2;5*1H
InChIKeyZUOZJNFEMAXXLI-UHFFFAOYSA-N
MW639.24 g/mol
LogP14.81
Rot. Bonds3

About bis(1-methyl-4-(4-methylcyclohexyl)cyclohexane);molecular hydrogen;1,2,3-trimethyl-5-(4-methylcyclohexyl)cyclohexane;hydrate

bis(1-methyl-4-(4-methylcyclohexyl)cyclohexane);molecular hydrogen;1,2,3-trimethyl-5-(4-methylcyclohexyl)cyclohexane;hydrate (PubChem CID 160608283) has the molecular formula C44H94O and a molecular weight of 639.24 g/mol. Its IUPAC name is bis(1-methyl-4-(4-methylcyclohexyl)cyclohexane);molecular hydrogen;1,2,3-trimethyl-5-(4-methylcyclohexyl)cyclohexane;hydrate.

Molecular Properties

Compound Namebis(1-methyl-4-(4-methylcyclohexyl)cyclohexane);molecular hydrogen;1,2,3-trimethyl-5-(4-methylcyclohexyl)cyclohexane;hydrate
PubChem CID160608283
Molecular FormulaC44H94O
Molecular Weight639.24 g/mol
Exact Mass638.73
IUPAC Namebis(1-methyl-4-(4-methylcyclohexyl)cyclohexane);molecular hydrogen;1,2,3-trimethyl-5-(4-methylcyclohexyl)cyclohexane;hydrate
SMILESCC1CCC(C2CC(C)C(C)C(C)C2)CC1.CC1CCC(C2CCC(C)CC2)CC1.CC1CCC(C2CCC(C)CC2)CC1.O.[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C16H30.2C14H26.H2O.5H2/c1-11-5-7-15(8-6-11)16-9-12(2)14(4)13(3)10-16;2*1-11-3-7-13(8-4-11)14-9-5-12(2)6-10-14;;;;;;/h11-16H,5-10H2,1-4H3;2*11-14H,3-10H2,1-2H3;1H2;5*1H
InChIKeyZUOZJNFEMAXXLI-UHFFFAOYSA-N
XLogP14.81
TPSA31.50 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.24
LogP ≤ 514.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-methyl-4-[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexane;hydrate
CID 169431622
trans-(2R,4R)-1,2-dimethyl-4-(4-methylcyclohexyl)cyclohexane
CID 59970721
(2R,7R)-2,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 91751840
1,3-difluoro-2-methyl-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexane
CID 122534276
1,2-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane;methane;molecular hydrogen;dihydrate
CID 159408600
1-iodo-2-methyl-4-(4-methylcyclohexyl)cyclohexane
CID 142624044
1,2,3,5,7-pentamethylcyclooctane
CID 91401486
(3,4,5-trimethylcyclohexyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
CID 59929179
tetrakis(1,4-dimethylcyclohexane);methane;molecular hydrogen
CID 160864488
[2-fluoro-6-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]phosphane
CID 143940053
ethane;1,2,3,6-tetramethylcyclooctane
CID 178085066
(3R)-2,3-dimethylbicyclo[3.2.0]heptane
CID 154561320

Frequently Asked Questions

What is the IUPAC name of bis(1-methyl-4-(4-methylcyclohexyl)cyclohexane);molecular hydrogen;1,2,3-trimethyl-5-(4-methylcyclohexyl)cyclohexane;hydrate?
The IUPAC name of bis(1-methyl-4-(4-methylcyclohexyl)cyclohexane);molecular hydrogen;1,2,3-trimethyl-5-(4-methylcyclohexyl)cyclohexane;hydrate (CID 160608283) is bis(1-methyl-4-(4-methylcyclohexyl)cyclohexane);molecular hydrogen;1,2,3-trimethyl-5-(4-methylcyclohexyl)cyclohexane;hydrate.
What is the SMILES notation for bis(1-methyl-4-(4-methylcyclohexyl)cyclohexane);molecular hydrogen;1,2,3-trimethyl-5-(4-methylcyclohexyl)cyclohexane;hydrate?
The canonical SMILES for bis(1-methyl-4-(4-methylcyclohexyl)cyclohexane);molecular hydrogen;1,2,3-trimethyl-5-(4-methylcyclohexyl)cyclohexane;hydrate is CC1CCC(C2CC(C)C(C)C(C)C2)CC1.CC1CCC(C2CCC(C)CC2)CC1.CC1CCC(C2CCC(C)CC2)CC1.O.[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of bis(1-methyl-4-(4-methylcyclohexyl)cyclohexane);molecular hydrogen;1,2,3-trimethyl-5-(4-methylcyclohexyl)cyclohexane;hydrate?
The InChIKey is ZUOZJNFEMAXXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30.2C14H26.H2O.5H2/c1-11-5-7-15(8-6-11)16-9-12(2)14(4)13(3)10-16;2*1-11-3-7-13(8-4-11)14-9-5-12(2)6-10-14;;;;;;/h11-16H,5-10H2,1-4H3;2*11-14H,3-10H2,1-2H3;1H2;5*1H.
What are the key properties of bis(1-methyl-4-(4-methylcyclohexyl)cyclohexane);molecular hydrogen;1,2,3-trimethyl-5-(4-methylcyclohexyl)cyclohexane;hydrate?
bis(1-methyl-4-(4-methylcyclohexyl)cyclohexane);molecular hydrogen;1,2,3-trimethyl-5-(4-methylcyclohexyl)cyclohexane;hydrate has a molecular weight of 639.24 g/mol, XLogP of 14.81, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-methyl-4-(4-methylcyclohexyl)cyclohexane);molecular hydrogen;1,2,3-trimethyl-5-(4-methylcyclohexyl)cyclohexane;hydrate is sourced from PubChem (CID 160608283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).