1-butyl-4-[2-[4-(6-methylheptyl)phenyl]ethynyl]benzene

C26H34 — CID 139767207

IUPAC1-butyl-4-[2-[4-(6-methylheptyl)phenyl]ethynyl]benzene
SMILESCCCCc1ccc(C#Cc2ccc(CCCCCC(C)C)cc2)cc1
InChIInChI=1S/C26H34/c1-4-5-10-23-12-16-25(17-13-23)20-21-26-18-14-24(15-19-26)11-8-6-7-9-22(2)3/h12-19,22H,4-11H2,1-3H3
InChIKeyJBPVZNZMEYLTPJ-UHFFFAOYSA-N
MW346.56 g/mol
LogP7.19
Rot. Bonds9

About 1-butyl-4-[2-[4-(6-methylheptyl)phenyl]ethynyl]benzene

1-butyl-4-[2-[4-(6-methylheptyl)phenyl]ethynyl]benzene (PubChem CID 139767207) has the molecular formula C26H34 and a molecular weight of 346.56 g/mol. Its IUPAC name is 1-butyl-4-[2-[4-(6-methylheptyl)phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1-butyl-4-[2-[4-(6-methylheptyl)phenyl]ethynyl]benzene
PubChem CID139767207
Molecular FormulaC26H34
Molecular Weight346.56 g/mol
Exact Mass346.27
IUPAC Name1-butyl-4-[2-[4-(6-methylheptyl)phenyl]ethynyl]benzene
SMILESCCCCc1ccc(C#Cc2ccc(CCCCCC(C)C)cc2)cc1
InChIInChI=1S/C26H34/c1-4-5-10-23-12-16-25(17-13-23)20-21-26-18-14-24(15-19-26)11-8-6-7-9-22(2)3/h12-19,22H,4-11H2,1-3H3
InChIKeyJBPVZNZMEYLTPJ-UHFFFAOYSA-N
XLogP7.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.56
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-(6-methylheptyl)-4-[2-(4-octylphenyl)ethynyl]benzene
CID 139767194
1-(4-methylpentyl)-4-[2-(4-octylphenyl)ethynyl]benzene
CID 139767251
1-(8-methylnonyl)-4-pentylbenzene
CID 158864216
1-(6-methylheptyl)-4-pentylbenzene
CID 158425503
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
1,2,3,4,5,6-hexakis[2-(4-nonylphenyl)ethynyl]benzene
CID 20581935
1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 19899704
1-butyl-4-(3-methylbut-1-ynyl)benzene
CID 144704450
1-[2-(4-decylphenyl)ethynyl]-2,3-difluoro-4-(6-methylheptoxy)benzene
CID 139767243
1-octyl-4-[4-(4-octylphenyl)buta-1,3-diynyl]benzene
CID 100934504
1-bromo-4-[2-(4-nonylphenyl)ethynyl]benzene
CID 71382203
[4-[2-(4-hexylphenyl)ethynyl]phenyl]methanamine
CID 150614659

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[2-[4-(6-methylheptyl)phenyl]ethynyl]benzene?
The IUPAC name of 1-butyl-4-[2-[4-(6-methylheptyl)phenyl]ethynyl]benzene (CID 139767207) is 1-butyl-4-[2-[4-(6-methylheptyl)phenyl]ethynyl]benzene.
What is the SMILES notation for 1-butyl-4-[2-[4-(6-methylheptyl)phenyl]ethynyl]benzene?
The canonical SMILES for 1-butyl-4-[2-[4-(6-methylheptyl)phenyl]ethynyl]benzene is CCCCc1ccc(C#Cc2ccc(CCCCCC(C)C)cc2)cc1.
What is the InChIKey of 1-butyl-4-[2-[4-(6-methylheptyl)phenyl]ethynyl]benzene?
The InChIKey is JBPVZNZMEYLTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34/c1-4-5-10-23-12-16-25(17-13-23)20-21-26-18-14-24(15-19-26)11-8-6-7-9-22(2)3/h12-19,22H,4-11H2,1-3H3.
What are the key properties of 1-butyl-4-[2-[4-(6-methylheptyl)phenyl]ethynyl]benzene?
1-butyl-4-[2-[4-(6-methylheptyl)phenyl]ethynyl]benzene has a molecular weight of 346.56 g/mol, XLogP of 7.19, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[2-[4-(6-methylheptyl)phenyl]ethynyl]benzene is sourced from PubChem (CID 139767207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).