1-(4-butylphenyl)-4-[2-(4-butylphenyl)ethynyl]bicyclo[2.2.2]octane

C30H38 — CID 19985019

IUPAC1-(4-butylphenyl)-4-[2-(4-butylphenyl)ethynyl]bicyclo[2.2.2]octane
SMILESCCCCc1ccc(C#CC23CCC(c4ccc(CCCC)cc4)(CC2)CC3)cc1
InChIInChI=1S/C30H38/c1-3-5-7-25-9-11-27(12-10-25)17-18-29-19-22-30(23-20-29,24-21-29)28-15-13-26(14-16-28)8-6-4-2/h9-16H,3-8,19-24H2,1-2H3
InChIKeyONNLEEOPPPQKLS-UHFFFAOYSA-N
MW398.63 g/mol
LogP8.02
Rot. Bonds7

About 1-(4-butylphenyl)-4-[2-(4-butylphenyl)ethynyl]bicyclo[2.2.2]octane

1-(4-butylphenyl)-4-[2-(4-butylphenyl)ethynyl]bicyclo[2.2.2]octane (PubChem CID 19985019) has the molecular formula C30H38 and a molecular weight of 398.63 g/mol. Its IUPAC name is 1-(4-butylphenyl)-4-[2-(4-butylphenyl)ethynyl]bicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-(4-butylphenyl)-4-[2-(4-butylphenyl)ethynyl]bicyclo[2.2.2]octane
PubChem CID19985019
Molecular FormulaC30H38
Molecular Weight398.63 g/mol
Exact Mass398.30
IUPAC Name1-(4-butylphenyl)-4-[2-(4-butylphenyl)ethynyl]bicyclo[2.2.2]octane
SMILESCCCCc1ccc(C#CC23CCC(c4ccc(CCCC)cc4)(CC2)CC3)cc1
InChIInChI=1S/C30H38/c1-3-5-7-25-9-11-27(12-10-25)17-18-29-19-22-30(23-20-29,24-21-29)28-15-13-26(14-16-28)8-6-4-2/h9-16H,3-8,19-24H2,1-2H3
InChIKeyONNLEEOPPPQKLS-UHFFFAOYSA-N
XLogP8.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 58.02
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-butylphenyl)ethynyl]cyclopentan-1-ol
CID 146002790
1-[2-(4-butylphenyl)ethynyl]-4-(4-hexylcyclohexyl)bicyclo[2.2.2]octane
CID 19985082
1-(4-ethylcyclohexyl)-4-[2-(4-propylphenyl)ethynyl]bicyclo[2.2.2]octane
CID 19984650
1-butyl-4-but-1-ynylbenzene
CID 173385360
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
1-ethyl-4-[4-(4-propylphenyl)phenyl]bicyclo[2.2.2]octane
CID 86012502
1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 19899704
1-butyl-4-[2-[4-[2-[4-[2-(4-butylphenyl)ethenyl]phenyl]ethynyl]phenyl]ethenyl]benzene
CID 72534288
1-butyl-4-(3-methylbut-1-ynyl)benzene
CID 144704450
5-[4-(4-butylphenyl)-1-bicyclo[2.2.2]octanyl]-2-pentoxybenzonitrile
CID 70463644
1-octyl-4-[4-(4-octylphenyl)buta-1,3-diynyl]benzene
CID 100934504
methyl 3-(4-butylphenyl)prop-2-ynoate
CID 146002794

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-4-[2-(4-butylphenyl)ethynyl]bicyclo[2.2.2]octane?
The IUPAC name of 1-(4-butylphenyl)-4-[2-(4-butylphenyl)ethynyl]bicyclo[2.2.2]octane (CID 19985019) is 1-(4-butylphenyl)-4-[2-(4-butylphenyl)ethynyl]bicyclo[2.2.2]octane.
What is the SMILES notation for 1-(4-butylphenyl)-4-[2-(4-butylphenyl)ethynyl]bicyclo[2.2.2]octane?
The canonical SMILES for 1-(4-butylphenyl)-4-[2-(4-butylphenyl)ethynyl]bicyclo[2.2.2]octane is CCCCc1ccc(C#CC23CCC(c4ccc(CCCC)cc4)(CC2)CC3)cc1.
What is the InChIKey of 1-(4-butylphenyl)-4-[2-(4-butylphenyl)ethynyl]bicyclo[2.2.2]octane?
The InChIKey is ONNLEEOPPPQKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38/c1-3-5-7-25-9-11-27(12-10-25)17-18-29-19-22-30(23-20-29,24-21-29)28-15-13-26(14-16-28)8-6-4-2/h9-16H,3-8,19-24H2,1-2H3.
What are the key properties of 1-(4-butylphenyl)-4-[2-(4-butylphenyl)ethynyl]bicyclo[2.2.2]octane?
1-(4-butylphenyl)-4-[2-(4-butylphenyl)ethynyl]bicyclo[2.2.2]octane has a molecular weight of 398.63 g/mol, XLogP of 8.02, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-4-[2-(4-butylphenyl)ethynyl]bicyclo[2.2.2]octane is sourced from PubChem (CID 19985019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).