1-ethyl-1,3,3,5-tetramethylcyclohexane;1-methyl-3-[(4-methylphenyl)methyl]benzene;1,2,4-trimethylbenzene

C36H52 — CID 157313360

IUPAC1-ethyl-1,3,3,5-tetramethylcyclohexane;1-methyl-3-[(4-methylphenyl)methyl]benzene;1,2,4-trimethylbenzene
SMILESCCC1(C)CC(C)CC(C)(C)C1.Cc1ccc(C)c(C)c1.Cc1ccc(Cc2cccc(C)c2)cc1
InChIInChI=1S/C15H16.C12H24.C9H12/c1-12-6-8-14(9-7-12)11-15-5-3-4-13(2)10-15;1-6-12(5)8-10(2)7-11(3,4)9-12;1-7-4-5-8(2)9(3)6-7/h3-10H,11H2,1-2H3;10H,6-9H2,1-5H3;4-6H,1-3H3
InChIKeyBDHIGOLEKOTIHL-UHFFFAOYSA-N
MW484.81 g/mol
LogP10.76
Rot. Bonds3

About 1-ethyl-1,3,3,5-tetramethylcyclohexane;1-methyl-3-[(4-methylphenyl)methyl]benzene;1,2,4-trimethylbenzene

1-ethyl-1,3,3,5-tetramethylcyclohexane;1-methyl-3-[(4-methylphenyl)methyl]benzene;1,2,4-trimethylbenzene (PubChem CID 157313360) has the molecular formula C36H52 and a molecular weight of 484.81 g/mol. Its IUPAC name is 1-ethyl-1,3,3,5-tetramethylcyclohexane;1-methyl-3-[(4-methylphenyl)methyl]benzene;1,2,4-trimethylbenzene.

Molecular Properties

Compound Name1-ethyl-1,3,3,5-tetramethylcyclohexane;1-methyl-3-[(4-methylphenyl)methyl]benzene;1,2,4-trimethylbenzene
PubChem CID157313360
Molecular FormulaC36H52
Molecular Weight484.81 g/mol
Exact Mass484.41
IUPAC Name1-ethyl-1,3,3,5-tetramethylcyclohexane;1-methyl-3-[(4-methylphenyl)methyl]benzene;1,2,4-trimethylbenzene
SMILESCCC1(C)CC(C)CC(C)(C)C1.Cc1ccc(C)c(C)c1.Cc1ccc(Cc2cccc(C)c2)cc1
InChIInChI=1S/C15H16.C12H24.C9H12/c1-12-6-8-14(9-7-12)11-15-5-3-4-13(2)10-15;1-6-12(5)8-10(2)7-11(3,4)9-12;1-7-4-5-8(2)9(3)6-7/h3-10H,11H2,1-2H3;10H,6-9H2,1-5H3;4-6H,1-3H3
InChIKeyBDHIGOLEKOTIHL-UHFFFAOYSA-N
XLogP10.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.81
LogP ≤ 510.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1,3,3,5-tetramethylcyclohexane;1-methyl-3-[(4-methylphenyl)methyl]benzene;1,2,4-trimethylbenzene?
The IUPAC name of 1-ethyl-1,3,3,5-tetramethylcyclohexane;1-methyl-3-[(4-methylphenyl)methyl]benzene;1,2,4-trimethylbenzene (CID 157313360) is 1-ethyl-1,3,3,5-tetramethylcyclohexane;1-methyl-3-[(4-methylphenyl)methyl]benzene;1,2,4-trimethylbenzene.
What is the SMILES notation for 1-ethyl-1,3,3,5-tetramethylcyclohexane;1-methyl-3-[(4-methylphenyl)methyl]benzene;1,2,4-trimethylbenzene?
The canonical SMILES for 1-ethyl-1,3,3,5-tetramethylcyclohexane;1-methyl-3-[(4-methylphenyl)methyl]benzene;1,2,4-trimethylbenzene is CCC1(C)CC(C)CC(C)(C)C1.Cc1ccc(C)c(C)c1.Cc1ccc(Cc2cccc(C)c2)cc1.
What is the InChIKey of 1-ethyl-1,3,3,5-tetramethylcyclohexane;1-methyl-3-[(4-methylphenyl)methyl]benzene;1,2,4-trimethylbenzene?
The InChIKey is BDHIGOLEKOTIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16.C12H24.C9H12/c1-12-6-8-14(9-7-12)11-15-5-3-4-13(2)10-15;1-6-12(5)8-10(2)7-11(3,4)9-12;1-7-4-5-8(2)9(3)6-7/h3-10H,11H2,1-2H3;10H,6-9H2,1-5H3;4-6H,1-3H3.
What are the key properties of 1-ethyl-1,3,3,5-tetramethylcyclohexane;1-methyl-3-[(4-methylphenyl)methyl]benzene;1,2,4-trimethylbenzene?
1-ethyl-1,3,3,5-tetramethylcyclohexane;1-methyl-3-[(4-methylphenyl)methyl]benzene;1,2,4-trimethylbenzene has a molecular weight of 484.81 g/mol, XLogP of 10.76, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1,3,3,5-tetramethylcyclohexane;1-methyl-3-[(4-methylphenyl)methyl]benzene;1,2,4-trimethylbenzene is sourced from PubChem (CID 157313360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).