1-[4-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]butyl]-4-[3-(4-methylcyclohexyl)oxypropoxy]benzene

C35H56O2 — CID 59265454

IUPAC1-[4-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]butyl]-4-[3-(4-methylcyclohexyl)oxypropoxy]benzene
SMILESCC1CCC(C=CC2CCC(CCCCc3ccc(OCCCOC4CCC(C)CC4)cc3)CC2)CC1
InChIInChI=1S/C35H56O2/c1-28-8-12-32(13-9-28)18-19-33-16-14-30(15-17-33)6-3-4-7-31-20-24-35(25-21-31)37-27-5-26-36-34-22-10-29(2)11-23-34/h18-21,24-25,28-30,32-34H,3-17,22-23,26-27H2,1-2H3
InChIKeyNOWBQVVDYSWQHN-UHFFFAOYSA-N
MW508.83 g/mol
LogP9.95
Rot. Bonds13

About 1-[4-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]butyl]-4-[3-(4-methylcyclohexyl)oxypropoxy]benzene

1-[4-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]butyl]-4-[3-(4-methylcyclohexyl)oxypropoxy]benzene (PubChem CID 59265454) has the molecular formula C35H56O2 and a molecular weight of 508.83 g/mol. Its IUPAC name is 1-[4-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]butyl]-4-[3-(4-methylcyclohexyl)oxypropoxy]benzene.

Molecular Properties

Compound Name1-[4-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]butyl]-4-[3-(4-methylcyclohexyl)oxypropoxy]benzene
PubChem CID59265454
Molecular FormulaC35H56O2
Molecular Weight508.83 g/mol
Exact Mass508.43
IUPAC Name1-[4-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]butyl]-4-[3-(4-methylcyclohexyl)oxypropoxy]benzene
SMILESCC1CCC(C=CC2CCC(CCCCc3ccc(OCCCOC4CCC(C)CC4)cc3)CC2)CC1
InChIInChI=1S/C35H56O2/c1-28-8-12-32(13-9-28)18-19-33-16-14-30(15-17-33)6-3-4-7-31-20-24-35(25-21-31)37-27-5-26-36-34-22-10-29(2)11-23-34/h18-21,24-25,28-30,32-34H,3-17,22-23,26-27H2,1-2H3
InChIKeyNOWBQVVDYSWQHN-UHFFFAOYSA-N
XLogP9.95
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.83
LogP ≤ 59.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-octyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 19739264
1-heptyl-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 57294543
1-[2-(4-methylcyclohexyl)ethyl]-4-[3-(4-methylcyclohexyl)propoxy]benzene
CID 19739243
1-hexoxy-4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 67786797
1-heptoxy-4-[(E)-3-(4-pentylcyclohexyl)prop-2-enyl]benzene
CID 173390578
1-[3-(4-ethylcyclohexyl)propoxy]-4-[2-(4-methylcyclohexyl)ethyl]benzene
CID 19739078
1-(4-hex-5-enylcyclohexyl)-4-[3-[4-(4-methylcyclohexyl)cyclohexyl]oxypropoxy]benzene
CID 59498866
1-[6-[4-(6-methoxyhexoxy)cyclohexyl]hexoxy]-4-[[4-(4-methylcyclohexyl)cyclohexyl]peroxymethyl]benzene
CID 59265444
1-methyl-4-[[4-[3-(4-methylcyclohexyl)oxypropoxy]phenoxy]methyl]benzene
CID 59265586
1-heptyl-4-[4-[3-(4-nonylcyclohexyl)propoxy]cyclohexyl]benzene
CID 19739262
1-[4-[3-(4-hexylcyclohexyl)propoxy]cyclohexyl]-4-pentylbenzene
CID 19738829
1-butoxy-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene
CID 54140175

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]butyl]-4-[3-(4-methylcyclohexyl)oxypropoxy]benzene?
The IUPAC name of 1-[4-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]butyl]-4-[3-(4-methylcyclohexyl)oxypropoxy]benzene (CID 59265454) is 1-[4-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]butyl]-4-[3-(4-methylcyclohexyl)oxypropoxy]benzene.
What is the SMILES notation for 1-[4-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]butyl]-4-[3-(4-methylcyclohexyl)oxypropoxy]benzene?
The canonical SMILES for 1-[4-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]butyl]-4-[3-(4-methylcyclohexyl)oxypropoxy]benzene is CC1CCC(C=CC2CCC(CCCCc3ccc(OCCCOC4CCC(C)CC4)cc3)CC2)CC1.
What is the InChIKey of 1-[4-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]butyl]-4-[3-(4-methylcyclohexyl)oxypropoxy]benzene?
The InChIKey is NOWBQVVDYSWQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H56O2/c1-28-8-12-32(13-9-28)18-19-33-16-14-30(15-17-33)6-3-4-7-31-20-24-35(25-21-31)37-27-5-26-36-34-22-10-29(2)11-23-34/h18-21,24-25,28-30,32-34H,3-17,22-23,26-27H2,1-2H3.
What are the key properties of 1-[4-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]butyl]-4-[3-(4-methylcyclohexyl)oxypropoxy]benzene?
1-[4-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]butyl]-4-[3-(4-methylcyclohexyl)oxypropoxy]benzene has a molecular weight of 508.83 g/mol, XLogP of 9.95, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]butyl]-4-[3-(4-methylcyclohexyl)oxypropoxy]benzene is sourced from PubChem (CID 59265454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).