1-butoxy-4-[2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]ethynyl]benzene

C31H42O — CID 67865149

IUPAC1-butoxy-4-[2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]ethynyl]benzene
SMILESCCCCCC1CCC(CCc2ccc(C#Cc3ccc(OCCCC)cc3)cc2)CC1
InChIInChI=1S/C31H42O/c1-3-5-7-8-26-9-11-27(12-10-26)13-14-28-15-17-29(18-16-28)19-20-30-21-23-31(24-22-30)32-25-6-4-2/h15-18,21-24,26-27H,3-14,25H2,1-2H3
InChIKeyIMMVEQMMLQVHKH-UHFFFAOYSA-N
MW430.68 g/mol
LogP8.58
Rot. Bonds11

About 1-butoxy-4-[2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]ethynyl]benzene

1-butoxy-4-[2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]ethynyl]benzene (PubChem CID 67865149) has the molecular formula C31H42O and a molecular weight of 430.68 g/mol. Its IUPAC name is 1-butoxy-4-[2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1-butoxy-4-[2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]ethynyl]benzene
PubChem CID67865149
Molecular FormulaC31H42O
Molecular Weight430.68 g/mol
Exact Mass430.32
IUPAC Name1-butoxy-4-[2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]ethynyl]benzene
SMILESCCCCCC1CCC(CCc2ccc(C#Cc3ccc(OCCCC)cc3)cc2)CC1
InChIInChI=1S/C31H42O/c1-3-5-7-8-26-9-11-27(12-10-26)13-14-28-15-17-29(18-16-28)19-20-30-21-23-31(24-22-30)32-25-6-4-2/h15-18,21-24,26-27H,3-14,25H2,1-2H3
InChIKeyIMMVEQMMLQVHKH-UHFFFAOYSA-N
XLogP8.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.68
LogP ≤ 58.58
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-butoxy-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene
CID 54140175
1-butyl-4-[2-[4-[(4-pentylcyclohexyl)methoxy]phenyl]ethynyl]benzene
CID 67933654
1-octyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 19739264
1-heptyl-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 57294543
1-[2-(4-ethylcyclohexyl)ethyl]-4-[3-(4-ethylcyclohexyl)propoxy]benzene
CID 19739072
1-butoxy-4-[2-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]ethynyl]benzene;1-ethoxy-4-[2-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]ethynyl]benzene;1-methoxy-4-[2-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]ethynyl]benzene;1-[2-(4-methylcyclohexyl)ethyl]-4-[2-(4-pentoxyphenyl)ethynyl]benzene;1-[2-(4-methylcyclohexyl)ethyl]-4-[2-(4-propoxyphenyl)ethynyl]benzene
CID 173394271
1-[3-(4-ethylcyclohexyl)propoxy]-4-[2-(4-methylcyclohexyl)ethyl]benzene
CID 19739078
1-pentyl-4-[2-[4-[(4-propylcyclohexyl)methoxy]phenyl]ethynyl]benzene
CID 67933635
1-ethyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 19739084
1-[2-(4-methylcyclohexyl)ethyl]-4-[3-(4-methylcyclohexyl)propoxy]benzene
CID 19739243
1-[(3S)-3-fluorooctoxy]-4-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 142023816
1-butoxy-4-[3-(4-heptylcyclohexyl)propoxy]benzene
CID 19738947

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-[2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]ethynyl]benzene?
The IUPAC name of 1-butoxy-4-[2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]ethynyl]benzene (CID 67865149) is 1-butoxy-4-[2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]ethynyl]benzene.
What is the SMILES notation for 1-butoxy-4-[2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]ethynyl]benzene?
The canonical SMILES for 1-butoxy-4-[2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]ethynyl]benzene is CCCCCC1CCC(CCc2ccc(C#Cc3ccc(OCCCC)cc3)cc2)CC1.
What is the InChIKey of 1-butoxy-4-[2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]ethynyl]benzene?
The InChIKey is IMMVEQMMLQVHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42O/c1-3-5-7-8-26-9-11-27(12-10-26)13-14-28-15-17-29(18-16-28)19-20-30-21-23-31(24-22-30)32-25-6-4-2/h15-18,21-24,26-27H,3-14,25H2,1-2H3.
What are the key properties of 1-butoxy-4-[2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]ethynyl]benzene?
1-butoxy-4-[2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]ethynyl]benzene has a molecular weight of 430.68 g/mol, XLogP of 8.58, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-[2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]ethynyl]benzene is sourced from PubChem (CID 67865149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).