1-(4-oct-7-ynylphenyl)penta-1,4-diyn-3-ol

C19H20O — CID 167507386

IUPAC1-(4-oct-7-ynylphenyl)penta-1,4-diyn-3-ol
SMILESC#CCCCCCCc1ccc(C#CC(O)C#C)cc1
InChIInChI=1S/C19H20O/c1-3-5-6-7-8-9-10-17-11-13-18(14-12-17)15-16-19(20)4-2/h1-2,11-14,19-20H,5-10H2
InChIKeyDUKVTKMAZHJYLX-UHFFFAOYSA-N
MW264.37 g/mol
LogP3.16
Rot. Bonds6

About 1-(4-oct-7-ynylphenyl)penta-1,4-diyn-3-ol

1-(4-oct-7-ynylphenyl)penta-1,4-diyn-3-ol (PubChem CID 167507386) has the molecular formula C19H20O and a molecular weight of 264.37 g/mol. Its IUPAC name is 1-(4-oct-7-ynylphenyl)penta-1,4-diyn-3-ol.

Molecular Properties

Compound Name1-(4-oct-7-ynylphenyl)penta-1,4-diyn-3-ol
PubChem CID167507386
Molecular FormulaC19H20O
Molecular Weight264.37 g/mol
Exact Mass264.15
IUPAC Name1-(4-oct-7-ynylphenyl)penta-1,4-diyn-3-ol
SMILESC#CCCCCCCc1ccc(C#CC(O)C#C)cc1
InChIInChI=1S/C19H20O/c1-3-5-6-7-8-9-10-17-11-13-18(14-12-17)15-16-19(20)4-2/h1-2,11-14,19-20H,5-10H2
InChIKeyDUKVTKMAZHJYLX-UHFFFAOYSA-N
XLogP3.16
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.16
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-oct-7-ynylphenyl)penta-1,4-diyn-3-ol?
The IUPAC name of 1-(4-oct-7-ynylphenyl)penta-1,4-diyn-3-ol (CID 167507386) is 1-(4-oct-7-ynylphenyl)penta-1,4-diyn-3-ol.
What is the SMILES notation for 1-(4-oct-7-ynylphenyl)penta-1,4-diyn-3-ol?
The canonical SMILES for 1-(4-oct-7-ynylphenyl)penta-1,4-diyn-3-ol is C#CCCCCCCc1ccc(C#CC(O)C#C)cc1.
What is the InChIKey of 1-(4-oct-7-ynylphenyl)penta-1,4-diyn-3-ol?
The InChIKey is DUKVTKMAZHJYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O/c1-3-5-6-7-8-9-10-17-11-13-18(14-12-17)15-16-19(20)4-2/h1-2,11-14,19-20H,5-10H2.
What are the key properties of 1-(4-oct-7-ynylphenyl)penta-1,4-diyn-3-ol?
1-(4-oct-7-ynylphenyl)penta-1,4-diyn-3-ol has a molecular weight of 264.37 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-oct-7-ynylphenyl)penta-1,4-diyn-3-ol is sourced from PubChem (CID 167507386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).