1-(4-decylphenyl)penta-1,4-diyn-3-ol

C21H28O — CID 167507380

IUPAC1-(4-decylphenyl)penta-1,4-diyn-3-ol
SMILESC#CC(O)C#Cc1ccc(CCCCCCCCCC)cc1
InChIInChI=1S/C21H28O/c1-3-5-6-7-8-9-10-11-12-19-13-15-20(16-14-19)17-18-21(22)4-2/h2,13-16,21-22H,3,5-12H2,1H3
InChIKeyWQUUZFRFPZCKKK-UHFFFAOYSA-N
MW296.45 g/mol
LogP4.72
Rot. Bonds9

About 1-(4-decylphenyl)penta-1,4-diyn-3-ol

1-(4-decylphenyl)penta-1,4-diyn-3-ol (PubChem CID 167507380) has the molecular formula C21H28O and a molecular weight of 296.45 g/mol. Its IUPAC name is 1-(4-decylphenyl)penta-1,4-diyn-3-ol.

Molecular Properties

Compound Name1-(4-decylphenyl)penta-1,4-diyn-3-ol
PubChem CID167507380
Molecular FormulaC21H28O
Molecular Weight296.45 g/mol
Exact Mass296.21
IUPAC Name1-(4-decylphenyl)penta-1,4-diyn-3-ol
SMILESC#CC(O)C#Cc1ccc(CCCCCCCCCC)cc1
InChIInChI=1S/C21H28O/c1-3-5-6-7-8-9-10-11-12-19-13-15-20(16-14-19)17-18-21(22)4-2/h2,13-16,21-22H,3,5-12H2,1H3
InChIKeyWQUUZFRFPZCKKK-UHFFFAOYSA-N
XLogP4.72
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 54.72
H-Bond Donors ≤ 51
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-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
1-(4-butylphenyl)oct-1-yn-3-ol
CID 146002782
1-ethynyl-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 86053598
1-octyl-4-[4-(4-octylphenyl)buta-1,3-diynyl]benzene
CID 100934504
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-(5-decylthiophen-2-yl)penta-1,4-diyn-3-ol
CID 167507425
1-[3,4-difluoro-6-(4-hexylphenyl)hex-3-en-1,5-diynyl]-4-hexylbenzene
CID 54055732
1-butyl-4-(3-methylbut-1-ynyl)benzene
CID 144704450
1-(6-methylheptyl)-4-[2-(4-octylphenyl)ethynyl]benzene
CID 139767194
1-(4-methylpentyl)-4-[2-(4-octylphenyl)ethynyl]benzene
CID 139767251
4-[1-(3-carboxypropylsulfanyl)-3-(4-hexylphenyl)prop-2-ynyl]sulfanylbutanoic acid
CID 18954428

Frequently Asked Questions

What is the IUPAC name of 1-(4-decylphenyl)penta-1,4-diyn-3-ol?
The IUPAC name of 1-(4-decylphenyl)penta-1,4-diyn-3-ol (CID 167507380) is 1-(4-decylphenyl)penta-1,4-diyn-3-ol.
What is the SMILES notation for 1-(4-decylphenyl)penta-1,4-diyn-3-ol?
The canonical SMILES for 1-(4-decylphenyl)penta-1,4-diyn-3-ol is C#CC(O)C#Cc1ccc(CCCCCCCCCC)cc1.
What is the InChIKey of 1-(4-decylphenyl)penta-1,4-diyn-3-ol?
The InChIKey is WQUUZFRFPZCKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O/c1-3-5-6-7-8-9-10-11-12-19-13-15-20(16-14-19)17-18-21(22)4-2/h2,13-16,21-22H,3,5-12H2,1H3.
What are the key properties of 1-(4-decylphenyl)penta-1,4-diyn-3-ol?
1-(4-decylphenyl)penta-1,4-diyn-3-ol has a molecular weight of 296.45 g/mol, XLogP of 4.72, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-decylphenyl)penta-1,4-diyn-3-ol is sourced from PubChem (CID 167507380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).