1-(4-butylcyclohexyl)-4-[(E)-4-[4-(4-pentoxyphenyl)cyclohexyl]but-3-en-1-ynyl]benzene

C37H50O — CID 18657314

IUPAC1-(4-butylcyclohexyl)-4-[(E)-4-[4-(4-pentoxyphenyl)cyclohexyl]but-3-en-1-ynyl]benzene
SMILESCCCCCOc1ccc(C2CCC(/C=C/C#Cc3ccc(C4CCC(CCCC)CC4)cc3)CC2)cc1
InChIInChI=1S/C37H50O/c1-3-5-9-29-38-37-27-25-36(26-28-37)35-23-17-32(18-24-35)12-8-7-11-31-15-21-34(22-16-31)33-19-13-30(14-20-33)10-6-4-2/h8,12,15-16,21-22,25-28,30,32-33,35H,3-6,9-10,13-14,17-20,23-24,29H2,1-2H3/b12-8+
InChIKeyMYKHILFXIKYMFU-XYOKQWHBSA-N
MW510.81 g/mol
LogP10.60
Rot. Bonds11

About 1-(4-butylcyclohexyl)-4-[(E)-4-[4-(4-pentoxyphenyl)cyclohexyl]but-3-en-1-ynyl]benzene

1-(4-butylcyclohexyl)-4-[(E)-4-[4-(4-pentoxyphenyl)cyclohexyl]but-3-en-1-ynyl]benzene (PubChem CID 18657314) has the molecular formula C37H50O and a molecular weight of 510.81 g/mol. Its IUPAC name is 1-(4-butylcyclohexyl)-4-[(E)-4-[4-(4-pentoxyphenyl)cyclohexyl]but-3-en-1-ynyl]benzene.

Molecular Properties

Compound Name1-(4-butylcyclohexyl)-4-[(E)-4-[4-(4-pentoxyphenyl)cyclohexyl]but-3-en-1-ynyl]benzene
PubChem CID18657314
Molecular FormulaC37H50O
Molecular Weight510.81 g/mol
Exact Mass510.39
IUPAC Name1-(4-butylcyclohexyl)-4-[(E)-4-[4-(4-pentoxyphenyl)cyclohexyl]but-3-en-1-ynyl]benzene
SMILESCCCCCOc1ccc(C2CCC(/C=C/C#Cc3ccc(C4CCC(CCCC)CC4)cc3)CC2)cc1
InChIInChI=1S/C37H50O/c1-3-5-9-29-38-37-27-25-36(26-28-37)35-23-17-32(18-24-35)12-8-7-11-31-15-21-34(22-16-31)33-19-13-30(14-20-33)10-6-4-2/h8,12,15-16,21-22,25-28,30,32-33,35H,3-6,9-10,13-14,17-20,23-24,29H2,1-2H3/b12-8+
InChIKeyMYKHILFXIKYMFU-XYOKQWHBSA-N
XLogP10.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.81
LogP ≤ 510.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-4-[(E)-4-[4-(4-pentoxyphenyl)cyclohexyl]but-3-en-1-ynyl]benzene
CID 18657156
1-butoxy-4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]benzene
CID 54552723
1-ethyl-4-[(E)-4-[4-(4-propoxyphenyl)cyclohexyl]but-3-en-1-ynyl]benzene
CID 18657214
1-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]-4-(trifluoromethoxy)benzene
CID 18657404
1,4-bis[10-[4-(4-pentylcyclohexyl)phenoxy]decoxy]benzene
CID 102012139
1-(4-pentylcyclohexyl)-4-[12-[4-(4-pentylcyclohexyl)phenoxy]dodecoxy]benzene
CID 59583298
1-dodecoxy-4-(4-pentylcyclohexyl)benzene
CID 59711339
1-(4-butylcyclohexyl)-4-[2-(4-ethoxyphenyl)ethynyl]benzene
CID 23391128
1-methoxy-4-[4-[4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]benzene
CID 54320735
1-[(E)-4-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]but-3-en-1-ynyl]-4-ethylbenzene
CID 18657205
1-heptoxy-4-[(E)-6-(4-hexylcyclohexyl)hex-3-en-1,5-diynyl]benzene
CID 19424848
1-butoxy-4-[6-(4-pentylcyclohexyl)hexa-1,5-dien-3-ynyl]benzene
CID 54202125

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylcyclohexyl)-4-[(E)-4-[4-(4-pentoxyphenyl)cyclohexyl]but-3-en-1-ynyl]benzene?
The IUPAC name of 1-(4-butylcyclohexyl)-4-[(E)-4-[4-(4-pentoxyphenyl)cyclohexyl]but-3-en-1-ynyl]benzene (CID 18657314) is 1-(4-butylcyclohexyl)-4-[(E)-4-[4-(4-pentoxyphenyl)cyclohexyl]but-3-en-1-ynyl]benzene.
What is the SMILES notation for 1-(4-butylcyclohexyl)-4-[(E)-4-[4-(4-pentoxyphenyl)cyclohexyl]but-3-en-1-ynyl]benzene?
The canonical SMILES for 1-(4-butylcyclohexyl)-4-[(E)-4-[4-(4-pentoxyphenyl)cyclohexyl]but-3-en-1-ynyl]benzene is CCCCCOc1ccc(C2CCC(/C=C/C#Cc3ccc(C4CCC(CCCC)CC4)cc3)CC2)cc1.
What is the InChIKey of 1-(4-butylcyclohexyl)-4-[(E)-4-[4-(4-pentoxyphenyl)cyclohexyl]but-3-en-1-ynyl]benzene?
The InChIKey is MYKHILFXIKYMFU-XYOKQWHBSA-N. The full InChI is InChI=1S/C37H50O/c1-3-5-9-29-38-37-27-25-36(26-28-37)35-23-17-32(18-24-35)12-8-7-11-31-15-21-34(22-16-31)33-19-13-30(14-20-33)10-6-4-2/h8,12,15-16,21-22,25-28,30,32-33,35H,3-6,9-10,13-14,17-20,23-24,29H2,1-2H3/b12-8+.
What are the key properties of 1-(4-butylcyclohexyl)-4-[(E)-4-[4-(4-pentoxyphenyl)cyclohexyl]but-3-en-1-ynyl]benzene?
1-(4-butylcyclohexyl)-4-[(E)-4-[4-(4-pentoxyphenyl)cyclohexyl]but-3-en-1-ynyl]benzene has a molecular weight of 510.81 g/mol, XLogP of 10.60, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylcyclohexyl)-4-[(E)-4-[4-(4-pentoxyphenyl)cyclohexyl]but-3-en-1-ynyl]benzene is sourced from PubChem (CID 18657314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).