7-phenylhepta-2,4-diyn-1-ol

C13H12O — CID 88731246

IUPAC7-phenylhepta-2,4-diyn-1-ol
SMILESOCC#CC#CCCc1ccccc1
InChIInChI=1S/C13H12O/c14-12-8-3-1-2-5-9-13-10-6-4-7-11-13/h4,6-7,10-11,14H,5,9,12H2
InChIKeyDISPULYQHBYKJC-UHFFFAOYSA-N
MW184.24 g/mol
LogP1.62
Rot. Bonds2

About 7-phenylhepta-2,4-diyn-1-ol

7-phenylhepta-2,4-diyn-1-ol (PubChem CID 88731246) has the molecular formula C13H12O and a molecular weight of 184.24 g/mol. Its IUPAC name is 7-phenylhepta-2,4-diyn-1-ol.

Molecular Properties

Compound Name7-phenylhepta-2,4-diyn-1-ol
PubChem CID88731246
Molecular FormulaC13H12O
Molecular Weight184.24 g/mol
Exact Mass184.09
IUPAC Name7-phenylhepta-2,4-diyn-1-ol
SMILESOCC#CC#CCCc1ccccc1
InChIInChI=1S/C13H12O/c14-12-8-3-1-2-5-9-13-10-6-4-7-11-13/h4,6-7,10-11,14H,5,9,12H2
InChIKeyDISPULYQHBYKJC-UHFFFAOYSA-N
XLogP1.62
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-phenylhepta-2,4-diyn-1-ol?
The IUPAC name of 7-phenylhepta-2,4-diyn-1-ol (CID 88731246) is 7-phenylhepta-2,4-diyn-1-ol.
What is the SMILES notation for 7-phenylhepta-2,4-diyn-1-ol?
The canonical SMILES for 7-phenylhepta-2,4-diyn-1-ol is OCC#CC#CCCc1ccccc1.
What is the InChIKey of 7-phenylhepta-2,4-diyn-1-ol?
The InChIKey is DISPULYQHBYKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O/c14-12-8-3-1-2-5-9-13-10-6-4-7-11-13/h4,6-7,10-11,14H,5,9,12H2.
What are the key properties of 7-phenylhepta-2,4-diyn-1-ol?
7-phenylhepta-2,4-diyn-1-ol has a molecular weight of 184.24 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenylhepta-2,4-diyn-1-ol is sourced from PubChem (CID 88731246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).