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

C30H42 — CID 139767194

IUPAC1-(6-methylheptyl)-4-[2-(4-octylphenyl)ethynyl]benzene
SMILESCCCCCCCCc1ccc(C#Cc2ccc(CCCCCC(C)C)cc2)cc1
InChIInChI=1S/C30H42/c1-4-5-6-7-8-11-14-27-16-20-29(21-17-27)24-25-30-22-18-28(19-23-30)15-12-9-10-13-26(2)3/h16-23,26H,4-15H2,1-3H3
InChIKeyXPISJJXMOUEMRL-UHFFFAOYSA-N
MW402.67 g/mol
LogP8.75
Rot. Bonds13

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

1-(6-methylheptyl)-4-[2-(4-octylphenyl)ethynyl]benzene (PubChem CID 139767194) has the molecular formula C30H42 and a molecular weight of 402.67 g/mol. Its IUPAC name is 1-(6-methylheptyl)-4-[2-(4-octylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1-(6-methylheptyl)-4-[2-(4-octylphenyl)ethynyl]benzene
PubChem CID139767194
Molecular FormulaC30H42
Molecular Weight402.67 g/mol
Exact Mass402.33
IUPAC Name1-(6-methylheptyl)-4-[2-(4-octylphenyl)ethynyl]benzene
SMILESCCCCCCCCc1ccc(C#Cc2ccc(CCCCCC(C)C)cc2)cc1
InChIInChI=1S/C30H42/c1-4-5-6-7-8-11-14-27-16-20-29(21-17-27)24-25-30-22-18-28(19-23-30)15-12-9-10-13-26(2)3/h16-23,26H,4-15H2,1-3H3
InChIKeyXPISJJXMOUEMRL-UHFFFAOYSA-N
XLogP8.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.67
LogP ≤ 58.75
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-(4-methylpentyl)-4-[2-(4-octylphenyl)ethynyl]benzene
CID 139767251
1-butyl-4-[2-[4-(6-methylheptyl)phenyl]ethynyl]benzene
CID 139767207
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-octyl-4-[4-(4-octylphenyl)buta-1,3-diynyl]benzene
CID 100934504
1-[2-(4-decylphenyl)ethynyl]-2,3-difluoro-4-(6-methylheptoxy)benzene
CID 139767243
[4-[2-(4-hexylphenyl)ethynyl]phenyl]methanamine
CID 150614659
1-bromo-4-[2-(4-nonylphenyl)ethynyl]benzene
CID 71382203
1-methyl-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 19899706

Frequently Asked Questions

What is the IUPAC name of 1-(6-methylheptyl)-4-[2-(4-octylphenyl)ethynyl]benzene?
The IUPAC name of 1-(6-methylheptyl)-4-[2-(4-octylphenyl)ethynyl]benzene (CID 139767194) is 1-(6-methylheptyl)-4-[2-(4-octylphenyl)ethynyl]benzene.
What is the SMILES notation for 1-(6-methylheptyl)-4-[2-(4-octylphenyl)ethynyl]benzene?
The canonical SMILES for 1-(6-methylheptyl)-4-[2-(4-octylphenyl)ethynyl]benzene is CCCCCCCCc1ccc(C#Cc2ccc(CCCCCC(C)C)cc2)cc1.
What is the InChIKey of 1-(6-methylheptyl)-4-[2-(4-octylphenyl)ethynyl]benzene?
The InChIKey is XPISJJXMOUEMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42/c1-4-5-6-7-8-11-14-27-16-20-29(21-17-27)24-25-30-22-18-28(19-23-30)15-12-9-10-13-26(2)3/h16-23,26H,4-15H2,1-3H3.
What are the key properties of 1-(6-methylheptyl)-4-[2-(4-octylphenyl)ethynyl]benzene?
1-(6-methylheptyl)-4-[2-(4-octylphenyl)ethynyl]benzene has a molecular weight of 402.67 g/mol, XLogP of 8.75, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methylheptyl)-4-[2-(4-octylphenyl)ethynyl]benzene is sourced from PubChem (CID 139767194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).