1-(2-methylbutyl)-4-[4-[4-(2-methylbutyl)phenyl]buta-1,3-diynyl]benzene

C26H30 — CID 86002723

IUPAC1-(2-methylbutyl)-4-[4-[4-(2-methylbutyl)phenyl]buta-1,3-diynyl]benzene
SMILESCCC(C)Cc1ccc(C#CC#Cc2ccc(CC(C)CC)cc2)cc1
InChIInChI=1S/C26H30/c1-5-21(3)19-25-15-11-23(12-16-25)9-7-8-10-24-13-17-26(18-14-24)20-22(4)6-2/h11-18,21-22H,5-6,19-20H2,1-4H3
InChIKeyBESJXNBBVXKABV-UHFFFAOYSA-N
MW342.53 g/mol
LogP6.27
Rot. Bonds6

About 1-(2-methylbutyl)-4-[4-[4-(2-methylbutyl)phenyl]buta-1,3-diynyl]benzene

1-(2-methylbutyl)-4-[4-[4-(2-methylbutyl)phenyl]buta-1,3-diynyl]benzene (PubChem CID 86002723) has the molecular formula C26H30 and a molecular weight of 342.53 g/mol. Its IUPAC name is 1-(2-methylbutyl)-4-[4-[4-(2-methylbutyl)phenyl]buta-1,3-diynyl]benzene.

Molecular Properties

Compound Name1-(2-methylbutyl)-4-[4-[4-(2-methylbutyl)phenyl]buta-1,3-diynyl]benzene
PubChem CID86002723
Molecular FormulaC26H30
Molecular Weight342.53 g/mol
Exact Mass342.23
IUPAC Name1-(2-methylbutyl)-4-[4-[4-(2-methylbutyl)phenyl]buta-1,3-diynyl]benzene
SMILESCCC(C)Cc1ccc(C#CC#Cc2ccc(CC(C)CC)cc2)cc1
InChIInChI=1S/C26H30/c1-5-21(3)19-25-15-11-23(12-16-25)9-7-8-10-24-13-17-26(18-14-24)20-22(4)6-2/h11-18,21-22H,5-6,19-20H2,1-4H3
InChIKeyBESJXNBBVXKABV-UHFFFAOYSA-N
XLogP6.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.53
LogP ≤ 56.27
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

1,4-bis(2-methylbutyl)benzene;ethane
CID 145016411
methane;4-[4-(2-methylbutyl)phenyl]benzonitrile
CID 169426211
1-methyl-4-[(2R)-2-methylbutyl]benzene
CID 59123946
1-[3,3-bis(4-fluorophenyl)prop-1-ynyl]-4-[4-[(2R)-2-methylbutyl]phenyl]benzene
CID 143114534
1-propyl-4-[4-(4-propylphenyl)buta-1,3-diynyl]benzene
CID 14573547
formaldehyde;1-methyl-4-(2-methylbutyl)benzene
CID 143236225
1-tert-butyl-4-(2-methylbutyl)benzene;ethane
CID 156874515
1-[(2R)-2-methylbutyl]-4-(2-methylpropoxy)benzene
CID 144625021
1-ethenyl-4-(2-methylbutyl)benzene
CID 22475803
[4-(2-methylbutyl)phenyl]boronic acid
CID 18754957
1-octyl-4-[4-(4-octylphenyl)buta-1,3-diynyl]benzene
CID 100934504
1,3-difluoro-2-[2-[4-[4-[(2S)-2-methylbutyl]phenyl]phenyl]ethynyl]-5-pentylbenzene
CID 102430609

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylbutyl)-4-[4-[4-(2-methylbutyl)phenyl]buta-1,3-diynyl]benzene?
The IUPAC name of 1-(2-methylbutyl)-4-[4-[4-(2-methylbutyl)phenyl]buta-1,3-diynyl]benzene (CID 86002723) is 1-(2-methylbutyl)-4-[4-[4-(2-methylbutyl)phenyl]buta-1,3-diynyl]benzene.
What is the SMILES notation for 1-(2-methylbutyl)-4-[4-[4-(2-methylbutyl)phenyl]buta-1,3-diynyl]benzene?
The canonical SMILES for 1-(2-methylbutyl)-4-[4-[4-(2-methylbutyl)phenyl]buta-1,3-diynyl]benzene is CCC(C)Cc1ccc(C#CC#Cc2ccc(CC(C)CC)cc2)cc1.
What is the InChIKey of 1-(2-methylbutyl)-4-[4-[4-(2-methylbutyl)phenyl]buta-1,3-diynyl]benzene?
The InChIKey is BESJXNBBVXKABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30/c1-5-21(3)19-25-15-11-23(12-16-25)9-7-8-10-24-13-17-26(18-14-24)20-22(4)6-2/h11-18,21-22H,5-6,19-20H2,1-4H3.
What are the key properties of 1-(2-methylbutyl)-4-[4-[4-(2-methylbutyl)phenyl]buta-1,3-diynyl]benzene?
1-(2-methylbutyl)-4-[4-[4-(2-methylbutyl)phenyl]buta-1,3-diynyl]benzene has a molecular weight of 342.53 g/mol, XLogP of 6.27, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylbutyl)-4-[4-[4-(2-methylbutyl)phenyl]buta-1,3-diynyl]benzene is sourced from PubChem (CID 86002723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).