7-phenylhepta-2,4,6-triyn-1-ol

C13H8O — CID 3085176

IUPAC7-phenylhepta-2,4,6-triyn-1-ol
SMILESOCC#CC#CC#Cc1ccccc1
InChIInChI=1S/C13H8O/c14-12-8-3-1-2-5-9-13-10-6-4-7-11-13/h4,6-7,10-11,14H,12H2
InChIKeyOBLAWABLSMUERW-UHFFFAOYSA-N
MW180.21 g/mol
LogP1.04
Rot. Bonds

About 7-phenylhepta-2,4,6-triyn-1-ol

7-phenylhepta-2,4,6-triyn-1-ol (PubChem CID 3085176) has the molecular formula C13H8O and a molecular weight of 180.21 g/mol. Its IUPAC name is 7-phenylhepta-2,4,6-triyn-1-ol.

Molecular Properties

Compound Name7-phenylhepta-2,4,6-triyn-1-ol
PubChem CID3085176
Molecular FormulaC13H8O
Molecular Weight180.21 g/mol
Exact Mass180.06
IUPAC Name7-phenylhepta-2,4,6-triyn-1-ol
SMILESOCC#CC#CC#Cc1ccccc1
InChIInChI=1S/C13H8O/c14-12-8-3-1-2-5-9-13-10-6-4-7-11-13/h4,6-7,10-11,14H,12H2
InChIKeyOBLAWABLSMUERW-UHFFFAOYSA-N
XLogP1.04
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 51.04
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-2,4,6-triyn-1-ol?
The IUPAC name of 7-phenylhepta-2,4,6-triyn-1-ol (CID 3085176) is 7-phenylhepta-2,4,6-triyn-1-ol.
What is the SMILES notation for 7-phenylhepta-2,4,6-triyn-1-ol?
The canonical SMILES for 7-phenylhepta-2,4,6-triyn-1-ol is OCC#CC#CC#Cc1ccccc1.
What is the InChIKey of 7-phenylhepta-2,4,6-triyn-1-ol?
The InChIKey is OBLAWABLSMUERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8O/c14-12-8-3-1-2-5-9-13-10-6-4-7-11-13/h4,6-7,10-11,14H,12H2.
What are the key properties of 7-phenylhepta-2,4,6-triyn-1-ol?
7-phenylhepta-2,4,6-triyn-1-ol has a molecular weight of 180.21 g/mol, XLogP of 1.04, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenylhepta-2,4,6-triyn-1-ol is sourced from PubChem (CID 3085176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).