1-(4-methylpentyl)-4-[2-(4-octylphenyl)ethynyl]benzene

C28H38 — CID 139767251

IUPAC1-(4-methylpentyl)-4-[2-(4-octylphenyl)ethynyl]benzene
SMILESCCCCCCCCc1ccc(C#Cc2ccc(CCCC(C)C)cc2)cc1
InChIInChI=1S/C28H38/c1-4-5-6-7-8-9-12-25-14-18-27(19-15-25)22-23-28-20-16-26(17-21-28)13-10-11-24(2)3/h14-21,24H,4-13H2,1-3H3
InChIKeyULNGRCJDAHZOFP-UHFFFAOYSA-N
MW374.61 g/mol
LogP7.97
Rot. Bonds11

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

1-(4-methylpentyl)-4-[2-(4-octylphenyl)ethynyl]benzene (PubChem CID 139767251) has the molecular formula C28H38 and a molecular weight of 374.61 g/mol. Its IUPAC name is 1-(4-methylpentyl)-4-[2-(4-octylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1-(4-methylpentyl)-4-[2-(4-octylphenyl)ethynyl]benzene
PubChem CID139767251
Molecular FormulaC28H38
Molecular Weight374.61 g/mol
Exact Mass374.30
IUPAC Name1-(4-methylpentyl)-4-[2-(4-octylphenyl)ethynyl]benzene
SMILESCCCCCCCCc1ccc(C#Cc2ccc(CCCC(C)C)cc2)cc1
InChIInChI=1S/C28H38/c1-4-5-6-7-8-9-12-25-14-18-27(19-15-25)22-23-28-20-16-26(17-21-28)13-10-11-24(2)3/h14-21,24H,4-13H2,1-3H3
InChIKeyULNGRCJDAHZOFP-UHFFFAOYSA-N
XLogP7.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.61
LogP ≤ 57.97
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-butyl-4-[2-[4-(6-methylheptyl)phenyl]ethynyl]benzene
CID 139767207
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
1-(8-methylnonyl)-4-pentylbenzene
CID 158864216
1-(6-methylheptyl)-4-pentylbenzene
CID 158425503
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
[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
1-pentyl-4-(2-phenylethynyl)benzene
CID 59931513

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpentyl)-4-[2-(4-octylphenyl)ethynyl]benzene?
The IUPAC name of 1-(4-methylpentyl)-4-[2-(4-octylphenyl)ethynyl]benzene (CID 139767251) is 1-(4-methylpentyl)-4-[2-(4-octylphenyl)ethynyl]benzene.
What is the SMILES notation for 1-(4-methylpentyl)-4-[2-(4-octylphenyl)ethynyl]benzene?
The canonical SMILES for 1-(4-methylpentyl)-4-[2-(4-octylphenyl)ethynyl]benzene is CCCCCCCCc1ccc(C#Cc2ccc(CCCC(C)C)cc2)cc1.
What is the InChIKey of 1-(4-methylpentyl)-4-[2-(4-octylphenyl)ethynyl]benzene?
The InChIKey is ULNGRCJDAHZOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38/c1-4-5-6-7-8-9-12-25-14-18-27(19-15-25)22-23-28-20-16-26(17-21-28)13-10-11-24(2)3/h14-21,24H,4-13H2,1-3H3.
What are the key properties of 1-(4-methylpentyl)-4-[2-(4-octylphenyl)ethynyl]benzene?
1-(4-methylpentyl)-4-[2-(4-octylphenyl)ethynyl]benzene has a molecular weight of 374.61 g/mol, XLogP of 7.97, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpentyl)-4-[2-(4-octylphenyl)ethynyl]benzene is sourced from PubChem (CID 139767251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).