1-methyl-4-[[(4-methylphenyl)-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-[4-(4-pentylcyclohexyl)cyclohexyl]methyl]benzene

C50H78O — CID 56973992

IUPAC1-methyl-4-[[(4-methylphenyl)-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-[4-(4-pentylcyclohexyl)cyclohexyl]methyl]benzene
SMILESCCCCCC1CCC(C2CCC(C(OC(c3ccc(C)cc3)C3CCC(C4CCC(CCCCC)CC4)CC3)c3ccc(C)cc3)CC2)CC1
InChIInChI=1S/C50H78O/c1-5-7-9-11-39-17-25-41(26-18-39)43-29-33-47(34-30-43)49(45-21-13-37(3)14-22-45)51-50(46-23-15-38(4)16-24-46)48-35-31-44(32-36-48)42-27-19-40(20-28-42)12-10-8-6-2/h13-16,21-24,39-44,47-50H,5-12,17-20,25-36H2,1-4H3
InChIKeyITDOVFGPFRRLIV-UHFFFAOYSA-N
MW695.17 g/mol
LogP15.49
Rot. Bonds16

About 1-methyl-4-[[(4-methylphenyl)-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-[4-(4-pentylcyclohexyl)cyclohexyl]methyl]benzene

1-methyl-4-[[(4-methylphenyl)-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-[4-(4-pentylcyclohexyl)cyclohexyl]methyl]benzene (PubChem CID 56973992) has the molecular formula C50H78O and a molecular weight of 695.17 g/mol. Its IUPAC name is 1-methyl-4-[[(4-methylphenyl)-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-[4-(4-pentylcyclohexyl)cyclohexyl]methyl]benzene.

Molecular Properties

Compound Name1-methyl-4-[[(4-methylphenyl)-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-[4-(4-pentylcyclohexyl)cyclohexyl]methyl]benzene
PubChem CID56973992
Molecular FormulaC50H78O
Molecular Weight695.17 g/mol
Exact Mass694.61
IUPAC Name1-methyl-4-[[(4-methylphenyl)-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-[4-(4-pentylcyclohexyl)cyclohexyl]methyl]benzene
SMILESCCCCCC1CCC(C2CCC(C(OC(c3ccc(C)cc3)C3CCC(C4CCC(CCCCC)CC4)CC3)c3ccc(C)cc3)CC2)CC1
InChIInChI=1S/C50H78O/c1-5-7-9-11-39-17-25-41(26-18-39)43-29-33-47(34-30-43)49(45-21-13-37(3)14-22-45)51-50(46-23-15-38(4)16-24-46)48-35-31-44(32-36-48)42-27-19-40(20-28-42)12-10-8-6-2/h13-16,21-24,39-44,47-50H,5-12,17-20,25-36H2,1-4H3
InChIKeyITDOVFGPFRRLIV-UHFFFAOYSA-N
XLogP15.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.17
LogP ≤ 515.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-(4-heptylcyclohexyl)cyclohexyl]-[[4-(4-heptylcyclohexyl)cyclohexyl]-(4-propylphenyl)methoxy]methyl]-4-propylbenzene
CID 57252571
2-hexyl-5-[4-[[[4-(5-hexylpyrazin-2-yl)phenyl]-(4-pentylcyclohexyl)methoxy]-(4-pentylcyclohexyl)methyl]phenyl]pyrazine
CID 70426420
1-[[4-(4-decylcyclohexyl)cyclohexyl]-[[4-(4-decylcyclohexyl)cyclohexyl]-(2,3-difluorophenyl)methoxy]methyl]-2,3-difluorobenzene
CID 57036678
1-[hydroperoxy-(4-pentylcyclohexyl)methyl]-4-propylbenzene
CID 22089375
2-[4-[(4-butylcyclohexyl)-[(4-butylcyclohexyl)-[4-(5-heptyl-2-pyridinyl)phenyl]methoxy]methyl]phenyl]-5-heptylpyridine
CID 88655830
1-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene;bis(1-methyl-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene)
CID 161029870
[(4-butylcyclohexyl)-(4-methylphenyl)methyl]hydrazine
CID 105285296
2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl 4-methylbenzenesulfonate
CID 139947969
1-[[4-(4-butylcyclohexyl)cyclohexyl]-[[4-(4-butylcyclohexyl)cyclohexyl]-(2,3-difluorophenyl)methoxy]methyl]-2,3-difluorobenzene
CID 57022347
2-(4-hexylcyclohexyl)-6-(4-methylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837111
1-methyl-4-[4-(4-pentylcyclohexyl)butyl]benzene
CID 18965894
1-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 54222388

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[(4-methylphenyl)-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-[4-(4-pentylcyclohexyl)cyclohexyl]methyl]benzene?
The IUPAC name of 1-methyl-4-[[(4-methylphenyl)-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-[4-(4-pentylcyclohexyl)cyclohexyl]methyl]benzene (CID 56973992) is 1-methyl-4-[[(4-methylphenyl)-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-[4-(4-pentylcyclohexyl)cyclohexyl]methyl]benzene.
What is the SMILES notation for 1-methyl-4-[[(4-methylphenyl)-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-[4-(4-pentylcyclohexyl)cyclohexyl]methyl]benzene?
The canonical SMILES for 1-methyl-4-[[(4-methylphenyl)-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-[4-(4-pentylcyclohexyl)cyclohexyl]methyl]benzene is CCCCCC1CCC(C2CCC(C(OC(c3ccc(C)cc3)C3CCC(C4CCC(CCCCC)CC4)CC3)c3ccc(C)cc3)CC2)CC1.
What is the InChIKey of 1-methyl-4-[[(4-methylphenyl)-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-[4-(4-pentylcyclohexyl)cyclohexyl]methyl]benzene?
The InChIKey is ITDOVFGPFRRLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H78O/c1-5-7-9-11-39-17-25-41(26-18-39)43-29-33-47(34-30-43)49(45-21-13-37(3)14-22-45)51-50(46-23-15-38(4)16-24-46)48-35-31-44(32-36-48)42-27-19-40(20-28-42)12-10-8-6-2/h13-16,21-24,39-44,47-50H,5-12,17-20,25-36H2,1-4H3.
What are the key properties of 1-methyl-4-[[(4-methylphenyl)-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-[4-(4-pentylcyclohexyl)cyclohexyl]methyl]benzene?
1-methyl-4-[[(4-methylphenyl)-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-[4-(4-pentylcyclohexyl)cyclohexyl]methyl]benzene has a molecular weight of 695.17 g/mol, XLogP of 15.49, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[(4-methylphenyl)-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-[4-(4-pentylcyclohexyl)cyclohexyl]methyl]benzene is sourced from PubChem (CID 56973992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).