ethane;1-ethyl-1,3,3,5-tetramethylcyclohexane;1-methyl-4-[2-(4-methylcyclohexyl)propan-2-yl]cyclohexane;1-methyl-4-[(4-methylphenyl)methyl]benzene;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;molecular hydrogen;toluene;1,2,4-trimethylbenzene;3,3,5-trimethyloctane

C90H146 — CID 160669629

IUPACethane;1-ethyl-1,3,3,5-tetramethylcyclohexane;1-methyl-4-[2-(4-methylcyclohexyl)propan-2-yl]cyclohexane;1-methyl-4-[(4-methylphenyl)methyl]benzene;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;molecular hydrogen;toluene;1,2,4-trimethylbenzene;3,3,5-trimethyloctane
SMILESCC.CC1CCC(C(C)(C)C2CCC(C)CC2)CC1.CCC1(C)CC(C)CC(C)(C)C1.CCCC(C)CC(C)(C)CC.Cc1ccc(C(C)(C)c2ccc(C)cc2)cc1.Cc1ccc(C)c(C)c1.Cc1ccc(Cc2ccc(C)cc2)cc1.Cc1ccccc1.[H][H].[H][H]
InChIInChI=1S/C17H32.C17H20.C15H16.C12H24.C11H24.C9H12.C7H8.C2H6.2H2/c2*1-13-5-9-15(10-6-13)17(3,4)16-11-7-14(2)8-12-16;1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;1-6-12(5)8-10(2)7-11(3,4)9-12;1-6-8-10(3)9-11(4,5)7-2;1-7-4-5-8(2)9(3)6-7;1-7-5-3-2-4-6-7;1-2;;/h13-16H,5-12H2,1-4H3;5-12H,1-4H3;3-10H,11H2,1-2H3;10H,6-9H2,1-5H3;10H,6-9H2,1-5H3;4-6H,1-3H3;2-6H,1H3;1-2H3;2*1H
InChIKeyRMTJLCNSVPHGGT-UHFFFAOYSA-N
MW1228.16 g/mol
LogP28.81
Rot. Bonds12

About ethane;1-ethyl-1,3,3,5-tetramethylcyclohexane;1-methyl-4-[2-(4-methylcyclohexyl)propan-2-yl]cyclohexane;1-methyl-4-[(4-methylphenyl)methyl]benzene;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;molecular hydrogen;toluene;1,2,4-trimethylbenzene;3,3,5-trimethyloctane

ethane;1-ethyl-1,3,3,5-tetramethylcyclohexane;1-methyl-4-[2-(4-methylcyclohexyl)propan-2-yl]cyclohexane;1-methyl-4-[(4-methylphenyl)methyl]benzene;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;molecular hydrogen;toluene;1,2,4-trimethylbenzene;3,3,5-trimethyloctane (PubChem CID 160669629) has the molecular formula C90H146 and a molecular weight of 1228.16 g/mol. Its IUPAC name is ethane;1-ethyl-1,3,3,5-tetramethylcyclohexane;1-methyl-4-[2-(4-methylcyclohexyl)propan-2-yl]cyclohexane;1-methyl-4-[(4-methylphenyl)methyl]benzene;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;molecular hydrogen;toluene;1,2,4-trimethylbenzene;3,3,5-trimethyloctane.

Molecular Properties

Compound Nameethane;1-ethyl-1,3,3,5-tetramethylcyclohexane;1-methyl-4-[2-(4-methylcyclohexyl)propan-2-yl]cyclohexane;1-methyl-4-[(4-methylphenyl)methyl]benzene;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;molecular hydrogen;toluene;1,2,4-trimethylbenzene;3,3,5-trimethyloctane
PubChem CID160669629
Molecular FormulaC90H146
Molecular Weight1228.16 g/mol
Exact Mass1227.14
IUPAC Nameethane;1-ethyl-1,3,3,5-tetramethylcyclohexane;1-methyl-4-[2-(4-methylcyclohexyl)propan-2-yl]cyclohexane;1-methyl-4-[(4-methylphenyl)methyl]benzene;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;molecular hydrogen;toluene;1,2,4-trimethylbenzene;3,3,5-trimethyloctane
SMILESCC.CC1CCC(C(C)(C)C2CCC(C)CC2)CC1.CCC1(C)CC(C)CC(C)(C)C1.CCCC(C)CC(C)(C)CC.Cc1ccc(C(C)(C)c2ccc(C)cc2)cc1.Cc1ccc(C)c(C)c1.Cc1ccc(Cc2ccc(C)cc2)cc1.Cc1ccccc1.[H][H].[H][H]
InChIInChI=1S/C17H32.C17H20.C15H16.C12H24.C11H24.C9H12.C7H8.C2H6.2H2/c2*1-13-5-9-15(10-6-13)17(3,4)16-11-7-14(2)8-12-16;1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;1-6-12(5)8-10(2)7-11(3,4)9-12;1-6-8-10(3)9-11(4,5)7-2;1-7-4-5-8(2)9(3)6-7;1-7-5-3-2-4-6-7;1-2;;/h13-16H,5-12H2,1-4H3;5-12H,1-4H3;3-10H,11H2,1-2H3;10H,6-9H2,1-5H3;10H,6-9H2,1-5H3;4-6H,1-3H3;2-6H,1H3;1-2H3;2*1H
InChIKeyRMTJLCNSVPHGGT-UHFFFAOYSA-N
XLogP28.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001228.16
LogP ≤ 528.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze ethane;1-ethyl-1,3,3,5-tetramethylcyclohexane;1-methyl-4-[2-(4-methylcyclohexyl)propan-2-yl]cyclohexane;1-methyl-4-[(4-methylphenyl)methyl]benzene;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;molecular hydrogen;toluene;1,2,4-trimethylbenzene;3,3,5-trimethyloctane with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;1-ethyl-1,3,3,5-tetramethylcyclohexane;1-methyl-4-[2-(4-methylcyclohexyl)propan-2-yl]cyclohexane;1-methyl-4-[(4-methylphenyl)methyl]benzene;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;molecular hydrogen;toluene;1,2,4-trimethylbenzene;3,3,5-trimethyloctane?
The IUPAC name of ethane;1-ethyl-1,3,3,5-tetramethylcyclohexane;1-methyl-4-[2-(4-methylcyclohexyl)propan-2-yl]cyclohexane;1-methyl-4-[(4-methylphenyl)methyl]benzene;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;molecular hydrogen;toluene;1,2,4-trimethylbenzene;3,3,5-trimethyloctane (CID 160669629) is ethane;1-ethyl-1,3,3,5-tetramethylcyclohexane;1-methyl-4-[2-(4-methylcyclohexyl)propan-2-yl]cyclohexane;1-methyl-4-[(4-methylphenyl)methyl]benzene;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;molecular hydrogen;toluene;1,2,4-trimethylbenzene;3,3,5-trimethyloctane.
What is the SMILES notation for ethane;1-ethyl-1,3,3,5-tetramethylcyclohexane;1-methyl-4-[2-(4-methylcyclohexyl)propan-2-yl]cyclohexane;1-methyl-4-[(4-methylphenyl)methyl]benzene;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;molecular hydrogen;toluene;1,2,4-trimethylbenzene;3,3,5-trimethyloctane?
The canonical SMILES for ethane;1-ethyl-1,3,3,5-tetramethylcyclohexane;1-methyl-4-[2-(4-methylcyclohexyl)propan-2-yl]cyclohexane;1-methyl-4-[(4-methylphenyl)methyl]benzene;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;molecular hydrogen;toluene;1,2,4-trimethylbenzene;3,3,5-trimethyloctane is CC.CC1CCC(C(C)(C)C2CCC(C)CC2)CC1.CCC1(C)CC(C)CC(C)(C)C1.CCCC(C)CC(C)(C)CC.Cc1ccc(C(C)(C)c2ccc(C)cc2)cc1.Cc1ccc(C)c(C)c1.Cc1ccc(Cc2ccc(C)cc2)cc1.Cc1ccccc1.[H][H].[H][H].
What is the InChIKey of ethane;1-ethyl-1,3,3,5-tetramethylcyclohexane;1-methyl-4-[2-(4-methylcyclohexyl)propan-2-yl]cyclohexane;1-methyl-4-[(4-methylphenyl)methyl]benzene;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;molecular hydrogen;toluene;1,2,4-trimethylbenzene;3,3,5-trimethyloctane?
The InChIKey is RMTJLCNSVPHGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32.C17H20.C15H16.C12H24.C11H24.C9H12.C7H8.C2H6.2H2/c2*1-13-5-9-15(10-6-13)17(3,4)16-11-7-14(2)8-12-16;1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;1-6-12(5)8-10(2)7-11(3,4)9-12;1-6-8-10(3)9-11(4,5)7-2;1-7-4-5-8(2)9(3)6-7;1-7-5-3-2-4-6-7;1-2;;/h13-16H,5-12H2,1-4H3;5-12H,1-4H3;3-10H,11H2,1-2H3;10H,6-9H2,1-5H3;10H,6-9H2,1-5H3;4-6H,1-3H3;2-6H,1H3;1-2H3;2*1H.
What are the key properties of ethane;1-ethyl-1,3,3,5-tetramethylcyclohexane;1-methyl-4-[2-(4-methylcyclohexyl)propan-2-yl]cyclohexane;1-methyl-4-[(4-methylphenyl)methyl]benzene;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;molecular hydrogen;toluene;1,2,4-trimethylbenzene;3,3,5-trimethyloctane?
ethane;1-ethyl-1,3,3,5-tetramethylcyclohexane;1-methyl-4-[2-(4-methylcyclohexyl)propan-2-yl]cyclohexane;1-methyl-4-[(4-methylphenyl)methyl]benzene;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;molecular hydrogen;toluene;1,2,4-trimethylbenzene;3,3,5-trimethyloctane has a molecular weight of 1228.16 g/mol, XLogP of 28.81, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-ethyl-1,3,3,5-tetramethylcyclohexane;1-methyl-4-[2-(4-methylcyclohexyl)propan-2-yl]cyclohexane;1-methyl-4-[(4-methylphenyl)methyl]benzene;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;molecular hydrogen;toluene;1,2,4-trimethylbenzene;3,3,5-trimethyloctane is sourced from PubChem (CID 160669629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).