1,2,3-trimethyl-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]butyl]benzene;1,2,3-trimethyl-5-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]benzene

About 1,2,3-trimethyl-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]butyl]benzene;1,2,3-trimethyl-5-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]benzene

1,2,3-trimethyl-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]butyl]benzene;1,2,3-trimethyl-5-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]benzene (PubChem CID 54517102) has the molecular formula C50H80 and a molecular weight of 681.19 g/mol. Its IUPAC name is 1,2,3-trimethyl-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]butyl]benzene;1,2,3-trimethyl-5-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]benzene.

Molecular Properties

Compound Name	1,2,3-trimethyl-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]butyl]benzene;1,2,3-trimethyl-5-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]benzene
PubChem CID	54517102
Molecular Formula	C50H80
Molecular Weight	681.19 g/mol
Exact Mass	680.63
IUPAC Name	1,2,3-trimethyl-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]butyl]benzene;1,2,3-trimethyl-5-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]benzene
SMILES	Cc1cc(C2CCC(CCC3CCC(C)CC3)CC2)cc(C)c1C.Cc1cc(CCCCC2CCC(C3CCC(C)CC3)CC2)cc(C)c1C
InChI	InChI=1S/C26H42.C24H38/c1-19-9-13-25(14-10-19)26-15-11-23(12-16-26)7-5-6-8-24-17-20(2)22(4)21(3)18-24;1-17-5-7-21(8-6-17)9-10-22-11-13-23(14-12-22)24-15-18(2)20(4)19(3)16-24/h17-19,23,25-26H,5-16H2,1-4H3;15-17,21-23H,5-14H2,1-4H3
InChIKey	YNDSQMMKNAKTTL-UHFFFAOYSA-N
XLogP	15.45
TPSA	0.00 Å²
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds	10
Heavy Atoms	50
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.19
LogP ≤ 5	15.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trimethyl-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]butyl]benzene;1,2,3-trimethyl-5-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]benzene?

The IUPAC name of 1,2,3-trimethyl-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]butyl]benzene;1,2,3-trimethyl-5-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]benzene (CID 54517102) is 1,2,3-trimethyl-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]butyl]benzene;1,2,3-trimethyl-5-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]benzene.

What is the SMILES notation for 1,2,3-trimethyl-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]butyl]benzene;1,2,3-trimethyl-5-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]benzene?

The canonical SMILES for 1,2,3-trimethyl-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]butyl]benzene;1,2,3-trimethyl-5-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]benzene is Cc1cc(C2CCC(CCC3CCC(C)CC3)CC2)cc(C)c1C.Cc1cc(CCCCC2CCC(C3CCC(C)CC3)CC2)cc(C)c1C.

What is the InChIKey of 1,2,3-trimethyl-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]butyl]benzene;1,2,3-trimethyl-5-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]benzene?

The InChIKey is YNDSQMMKNAKTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42.C24H38/c1-19-9-13-25(14-10-19)26-15-11-23(12-16-26)7-5-6-8-24-17-20(2)22(4)21(3)18-24;1-17-5-7-21(8-6-17)9-10-22-11-13-23(14-12-22)24-15-18(2)20(4)19(3)16-24/h17-19,23,25-26H,5-16H2,1-4H3;15-17,21-23H,5-14H2,1-4H3.

What are the key properties of 1,2,3-trimethyl-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]butyl]benzene;1,2,3-trimethyl-5-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]benzene?

1,2,3-trimethyl-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]butyl]benzene;1,2,3-trimethyl-5-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]benzene has a molecular weight of 681.19 g/mol, XLogP of 15.45, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3-trimethyl-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]butyl]benzene;1,2,3-trimethyl-5-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]benzene is sourced from PubChem (CID 54517102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).