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

C17H20O — CID 167507395

IUPAC1-(4-hexylphenyl)penta-1,4-diyn-3-ol
SMILESC#CC(O)C#Cc1ccc(CCCCCC)cc1
InChIInChI=1S/C17H20O/c1-3-5-6-7-8-15-9-11-16(12-10-15)13-14-17(18)4-2/h2,9-12,17-18H,3,5-8H2,1H3
InChIKeyLPZZLXYJNYHNNR-UHFFFAOYSA-N
MW240.35 g/mol
LogP3.15
Rot. Bonds5

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

1-(4-hexylphenyl)penta-1,4-diyn-3-ol (PubChem CID 167507395) has the molecular formula C17H20O and a molecular weight of 240.35 g/mol. Its IUPAC name is 1-(4-hexylphenyl)penta-1,4-diyn-3-ol.

Molecular Properties

Compound Name1-(4-hexylphenyl)penta-1,4-diyn-3-ol
PubChem CID167507395
Molecular FormulaC17H20O
Molecular Weight240.35 g/mol
Exact Mass240.15
IUPAC Name1-(4-hexylphenyl)penta-1,4-diyn-3-ol
SMILESC#CC(O)C#Cc1ccc(CCCCCC)cc1
InChIInChI=1S/C17H20O/c1-3-5-6-7-8-15-9-11-16(12-10-15)13-14-17(18)4-2/h2,9-12,17-18H,3,5-8H2,1H3
InChIKeyLPZZLXYJNYHNNR-UHFFFAOYSA-N
XLogP3.15
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 53.15
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-hexylphenyl)penta-1,4-diyn-3-ol?
The IUPAC name of 1-(4-hexylphenyl)penta-1,4-diyn-3-ol (CID 167507395) is 1-(4-hexylphenyl)penta-1,4-diyn-3-ol.
What is the SMILES notation for 1-(4-hexylphenyl)penta-1,4-diyn-3-ol?
The canonical SMILES for 1-(4-hexylphenyl)penta-1,4-diyn-3-ol is C#CC(O)C#Cc1ccc(CCCCCC)cc1.
What is the InChIKey of 1-(4-hexylphenyl)penta-1,4-diyn-3-ol?
The InChIKey is LPZZLXYJNYHNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O/c1-3-5-6-7-8-15-9-11-16(12-10-15)13-14-17(18)4-2/h2,9-12,17-18H,3,5-8H2,1H3.
What are the key properties of 1-(4-hexylphenyl)penta-1,4-diyn-3-ol?
1-(4-hexylphenyl)penta-1,4-diyn-3-ol has a molecular weight of 240.35 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hexylphenyl)penta-1,4-diyn-3-ol is sourced from PubChem (CID 167507395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).