1-pentyl-4-[2-[4-[(4-propylcyclohexyl)methoxy]phenyl]ethynyl]benzene

C29H38O — CID 67933635

IUPAC1-pentyl-4-[2-[4-[(4-propylcyclohexyl)methoxy]phenyl]ethynyl]benzene
SMILESCCCCCc1ccc(C#Cc2ccc(OCC3CCC(CCC)CC3)cc2)cc1
InChIInChI=1S/C29H38O/c1-3-5-6-8-25-9-11-26(12-10-25)13-14-27-19-21-29(22-20-27)30-23-28-17-15-24(7-4-2)16-18-28/h9-12,19-22,24,28H,3-8,15-18,23H2,1-2H3
InChIKeyZOWWLKIQZBMDDI-UHFFFAOYSA-N
MW402.62 g/mol
LogP7.80
Rot. Bonds9

About 1-pentyl-4-[2-[4-[(4-propylcyclohexyl)methoxy]phenyl]ethynyl]benzene

1-pentyl-4-[2-[4-[(4-propylcyclohexyl)methoxy]phenyl]ethynyl]benzene (PubChem CID 67933635) has the molecular formula C29H38O and a molecular weight of 402.62 g/mol. Its IUPAC name is 1-pentyl-4-[2-[4-[(4-propylcyclohexyl)methoxy]phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1-pentyl-4-[2-[4-[(4-propylcyclohexyl)methoxy]phenyl]ethynyl]benzene
PubChem CID67933635
Molecular FormulaC29H38O
Molecular Weight402.62 g/mol
Exact Mass402.29
IUPAC Name1-pentyl-4-[2-[4-[(4-propylcyclohexyl)methoxy]phenyl]ethynyl]benzene
SMILESCCCCCc1ccc(C#Cc2ccc(OCC3CCC(CCC)CC3)cc2)cc1
InChIInChI=1S/C29H38O/c1-3-5-6-8-25-9-11-26(12-10-25)13-14-27-19-21-29(22-20-27)30-23-28-17-15-24(7-4-2)16-18-28/h9-12,19-22,24,28H,3-8,15-18,23H2,1-2H3
InChIKeyZOWWLKIQZBMDDI-UHFFFAOYSA-N
XLogP7.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.62
LogP ≤ 57.80
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-[2-[4-[(4-pentylcyclohexyl)methoxy]phenyl]ethynyl]benzene
CID 67933654
1-butyl-4-(cyclopropylmethoxy)benzene
CID 70329581
3-[4-[(4-pentylphenoxy)methyl]cyclohexyl]-2-(4-propylcyclohexyl)propanenitrile
CID 18605294
1-butoxy-4-[2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]ethynyl]benzene
CID 67865149
[4-[2-(4-pentylphenyl)ethynyl]phenyl] 4-propylcyclohexane-1-carboxylate
CID 21057511
1-octyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 19739264
1-heptyl-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 57294543
1-[3-(4-heptylcyclohexyl)propoxy]-4-[(4-propylcyclohexyl)methoxy]benzene
CID 19739250
1-butyl-4-[[4-[(E)-4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene
CID 18657459
2-[4-[(4-decylphenoxy)methyl]cyclohexyl]-5-heptylpyrimidine
CID 21288626
5-dodecyl-2-[4-[(4-hexylphenoxy)methyl]cyclohexyl]pyrimidine
CID 70402731
4-(4-pentylphenyl)-1-(4-propylcyclohexyl)but-3-yn-2-ol
CID 18952843

Frequently Asked Questions

What is the IUPAC name of 1-pentyl-4-[2-[4-[(4-propylcyclohexyl)methoxy]phenyl]ethynyl]benzene?
The IUPAC name of 1-pentyl-4-[2-[4-[(4-propylcyclohexyl)methoxy]phenyl]ethynyl]benzene (CID 67933635) is 1-pentyl-4-[2-[4-[(4-propylcyclohexyl)methoxy]phenyl]ethynyl]benzene.
What is the SMILES notation for 1-pentyl-4-[2-[4-[(4-propylcyclohexyl)methoxy]phenyl]ethynyl]benzene?
The canonical SMILES for 1-pentyl-4-[2-[4-[(4-propylcyclohexyl)methoxy]phenyl]ethynyl]benzene is CCCCCc1ccc(C#Cc2ccc(OCC3CCC(CCC)CC3)cc2)cc1.
What is the InChIKey of 1-pentyl-4-[2-[4-[(4-propylcyclohexyl)methoxy]phenyl]ethynyl]benzene?
The InChIKey is ZOWWLKIQZBMDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38O/c1-3-5-6-8-25-9-11-26(12-10-25)13-14-27-19-21-29(22-20-27)30-23-28-17-15-24(7-4-2)16-18-28/h9-12,19-22,24,28H,3-8,15-18,23H2,1-2H3.
What are the key properties of 1-pentyl-4-[2-[4-[(4-propylcyclohexyl)methoxy]phenyl]ethynyl]benzene?
1-pentyl-4-[2-[4-[(4-propylcyclohexyl)methoxy]phenyl]ethynyl]benzene has a molecular weight of 402.62 g/mol, XLogP of 7.80, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-4-[2-[4-[(4-propylcyclohexyl)methoxy]phenyl]ethynyl]benzene is sourced from PubChem (CID 67933635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).