1-butyl-4-[6-(4-pentoxyphenyl)hexa-1,5-dien-3-ynyl]benzene

C27H32O — CID 54336276

IUPAC1-butyl-4-[6-(4-pentoxyphenyl)hexa-1,5-dien-3-ynyl]benzene
SMILESCCCCCOc1ccc(C=CC#CC=Cc2ccc(CCCC)cc2)cc1
InChIInChI=1S/C27H32O/c1-3-5-11-23-28-27-21-19-26(20-22-27)14-10-8-7-9-13-25-17-15-24(16-18-25)12-6-4-2/h9-10,13-22H,3-6,11-12,23H2,1-2H3
InChIKeyTVSBIILYQONBCZ-UHFFFAOYSA-N
MW372.55 g/mol
LogP7.33
Rot. Bonds10

About 1-butyl-4-[6-(4-pentoxyphenyl)hexa-1,5-dien-3-ynyl]benzene

1-butyl-4-[6-(4-pentoxyphenyl)hexa-1,5-dien-3-ynyl]benzene (PubChem CID 54336276) has the molecular formula C27H32O and a molecular weight of 372.55 g/mol. Its IUPAC name is 1-butyl-4-[6-(4-pentoxyphenyl)hexa-1,5-dien-3-ynyl]benzene.

Molecular Properties

Compound Name1-butyl-4-[6-(4-pentoxyphenyl)hexa-1,5-dien-3-ynyl]benzene
PubChem CID54336276
Molecular FormulaC27H32O
Molecular Weight372.55 g/mol
Exact Mass372.25
IUPAC Name1-butyl-4-[6-(4-pentoxyphenyl)hexa-1,5-dien-3-ynyl]benzene
SMILESCCCCCOc1ccc(C=CC#CC=Cc2ccc(CCCC)cc2)cc1
InChIInChI=1S/C27H32O/c1-3-5-11-23-28-27-21-19-26(20-22-27)14-10-8-7-9-13-25-17-15-24(16-18-25)12-6-4-2/h9-10,13-22H,3-6,11-12,23H2,1-2H3
InChIKeyTVSBIILYQONBCZ-UHFFFAOYSA-N
XLogP7.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.55
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-butoxy-4-[(1E,5E)-6-(4-ethylphenyl)hexa-1,5-dien-3-ynyl]benzene
CID 19043960
1-decoxy-4-[(E)-4-(4-decoxyphenyl)but-1-en-3-ynyl]benzene
CID 101387982
1-hexyl-4-[(1E,5E)-6-(4-propylphenyl)hexa-1,5-dien-3-ynyl]benzene
CID 19043973
1-hexoxy-4-pentylbenzene
CID 54277450
1-decoxy-4-[2-(4-non-1-enylphenyl)ethyl]benzene
CID 54159128
1-heptyl-4-[6-(4-hexoxyphenyl)hex-3-en-1,5-diynyl]benzene
CID 54563707
1-ethoxy-4-[(E)-2-(4-octylphenyl)ethenyl]benzene
CID 22662535
1-butyl-4-(4-chlorobutoxy)benzene
CID 115492522
1-nonoxy-4-propylbenzene
CID 118632119
1-pentyl-4-[6-(4-propoxyphenyl)hex-3-en-1,5-diynyl]benzene
CID 54469500
2-[(E)-2-(4-heptoxyphenyl)ethenyl]-5-heptylpyridine
CID 6184347
1-(4-bromobutoxy)-4-butylbenzene
CID 67807255

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[6-(4-pentoxyphenyl)hexa-1,5-dien-3-ynyl]benzene?
The IUPAC name of 1-butyl-4-[6-(4-pentoxyphenyl)hexa-1,5-dien-3-ynyl]benzene (CID 54336276) is 1-butyl-4-[6-(4-pentoxyphenyl)hexa-1,5-dien-3-ynyl]benzene.
What is the SMILES notation for 1-butyl-4-[6-(4-pentoxyphenyl)hexa-1,5-dien-3-ynyl]benzene?
The canonical SMILES for 1-butyl-4-[6-(4-pentoxyphenyl)hexa-1,5-dien-3-ynyl]benzene is CCCCCOc1ccc(C=CC#CC=Cc2ccc(CCCC)cc2)cc1.
What is the InChIKey of 1-butyl-4-[6-(4-pentoxyphenyl)hexa-1,5-dien-3-ynyl]benzene?
The InChIKey is TVSBIILYQONBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O/c1-3-5-11-23-28-27-21-19-26(20-22-27)14-10-8-7-9-13-25-17-15-24(16-18-25)12-6-4-2/h9-10,13-22H,3-6,11-12,23H2,1-2H3.
What are the key properties of 1-butyl-4-[6-(4-pentoxyphenyl)hexa-1,5-dien-3-ynyl]benzene?
1-butyl-4-[6-(4-pentoxyphenyl)hexa-1,5-dien-3-ynyl]benzene has a molecular weight of 372.55 g/mol, XLogP of 7.33, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[6-(4-pentoxyphenyl)hexa-1,5-dien-3-ynyl]benzene is sourced from PubChem (CID 54336276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).