1-[2-(4-butylcyclohexyl)propyl]-4-[2-(4-propylphenyl)ethynyl]benzene

C30H40 — CID 139708871

IUPAC1-[2-(4-butylcyclohexyl)propyl]-4-[2-(4-propylphenyl)ethynyl]benzene
SMILESCCCCC1CCC(C(C)Cc2ccc(C#Cc3ccc(CCC)cc3)cc2)CC1
InChIInChI=1S/C30H40/c1-4-6-8-26-19-21-30(22-20-26)24(3)23-29-17-15-28(16-18-29)14-13-27-11-9-25(7-5-2)10-12-27/h9-12,15-18,24,26,30H,4-8,19-23H2,1-3H3
InChIKeyCFNZYEXFDNVYGD-UHFFFAOYSA-N
MW400.65 g/mol
LogP8.21
Rot. Bonds8

About 1-[2-(4-butylcyclohexyl)propyl]-4-[2-(4-propylphenyl)ethynyl]benzene

1-[2-(4-butylcyclohexyl)propyl]-4-[2-(4-propylphenyl)ethynyl]benzene (PubChem CID 139708871) has the molecular formula C30H40 and a molecular weight of 400.65 g/mol. Its IUPAC name is 1-[2-(4-butylcyclohexyl)propyl]-4-[2-(4-propylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1-[2-(4-butylcyclohexyl)propyl]-4-[2-(4-propylphenyl)ethynyl]benzene
PubChem CID139708871
Molecular FormulaC30H40
Molecular Weight400.65 g/mol
Exact Mass400.31
IUPAC Name1-[2-(4-butylcyclohexyl)propyl]-4-[2-(4-propylphenyl)ethynyl]benzene
SMILESCCCCC1CCC(C(C)Cc2ccc(C#Cc3ccc(CCC)cc3)cc2)CC1
InChIInChI=1S/C30H40/c1-4-6-8-26-19-21-30(22-20-26)24(3)23-29-17-15-28(16-18-29)14-13-27-11-9-25(7-5-2)10-12-27/h9-12,15-18,24,26,30H,4-8,19-23H2,1-3H3
InChIKeyCFNZYEXFDNVYGD-UHFFFAOYSA-N
XLogP8.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.65
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-ethylcyclohexyl)propyl]-4-[2-(4-propylphenyl)ethynyl]benzene
CID 139708634
1-[2-(4-butylcyclohexyl)propyl]-4-ethoxybenzene
CID 139691896
1-ethyl-4-[2-[4-[2-(4-ethylcyclohexyl)propyl]phenyl]ethynyl]benzene
CID 139708718
4-[4-[2-(4-pentylcyclohexyl)propyl]phenyl]benzonitrile
CID 139708880
1-[2-(4-ethylcyclohexyl)propyl]-4-[2-(4-fluorophenyl)ethynyl]benzene
CID 139708986
4-[4-[2-(4-butylcyclohexyl)propyl]phenyl]-1,2-difluorobenzene
CID 139708761
1-iodo-4-[2-(4-propylcyclohexyl)propyl]benzene
CID 139711194
1-[2-(4-butylcyclohexyl)ethyl]-4-[2-[4-[(E)-hept-3-enyl]phenyl]ethynyl]benzene
CID 139787998
2-fluoro-1-[2-(4-fluorophenyl)ethynyl]-4-[2-(4-propylcyclohexyl)propyl]benzene
CID 139708613
1-[(E)-but-1-enyl]-4-[2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]ethynyl]benzene
CID 139787862
1-butyl-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
CID 23391100
1-butoxy-4-[2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]ethynyl]benzene
CID 67865149

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-butylcyclohexyl)propyl]-4-[2-(4-propylphenyl)ethynyl]benzene?
The IUPAC name of 1-[2-(4-butylcyclohexyl)propyl]-4-[2-(4-propylphenyl)ethynyl]benzene (CID 139708871) is 1-[2-(4-butylcyclohexyl)propyl]-4-[2-(4-propylphenyl)ethynyl]benzene.
What is the SMILES notation for 1-[2-(4-butylcyclohexyl)propyl]-4-[2-(4-propylphenyl)ethynyl]benzene?
The canonical SMILES for 1-[2-(4-butylcyclohexyl)propyl]-4-[2-(4-propylphenyl)ethynyl]benzene is CCCCC1CCC(C(C)Cc2ccc(C#Cc3ccc(CCC)cc3)cc2)CC1.
What is the InChIKey of 1-[2-(4-butylcyclohexyl)propyl]-4-[2-(4-propylphenyl)ethynyl]benzene?
The InChIKey is CFNZYEXFDNVYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40/c1-4-6-8-26-19-21-30(22-20-26)24(3)23-29-17-15-28(16-18-29)14-13-27-11-9-25(7-5-2)10-12-27/h9-12,15-18,24,26,30H,4-8,19-23H2,1-3H3.
What are the key properties of 1-[2-(4-butylcyclohexyl)propyl]-4-[2-(4-propylphenyl)ethynyl]benzene?
1-[2-(4-butylcyclohexyl)propyl]-4-[2-(4-propylphenyl)ethynyl]benzene has a molecular weight of 400.65 g/mol, XLogP of 8.21, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-butylcyclohexyl)propyl]-4-[2-(4-propylphenyl)ethynyl]benzene is sourced from PubChem (CID 139708871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).