1-phenylhepta-3,5-diyn-1-one

C13H10O — CID 175135621

IUPAC1-phenylhepta-3,5-diyn-1-one
SMILESCC#CC#CCC(=O)c1ccccc1
InChIInChI=1S/C13H10O/c1-2-3-4-8-11-13(14)12-9-6-5-7-10-12/h5-7,9-10H,11H2,1H3
InChIKeyQGJGPFGYINXPOS-UHFFFAOYSA-N
MW182.22 g/mol
LogP2.29
Rot. Bonds2

About 1-phenylhepta-3,5-diyn-1-one

1-phenylhepta-3,5-diyn-1-one (PubChem CID 175135621) has the molecular formula C13H10O and a molecular weight of 182.22 g/mol. Its IUPAC name is 1-phenylhepta-3,5-diyn-1-one.

Molecular Properties

Compound Name1-phenylhepta-3,5-diyn-1-one
PubChem CID175135621
Molecular FormulaC13H10O
Molecular Weight182.22 g/mol
Exact Mass182.07
IUPAC Name1-phenylhepta-3,5-diyn-1-one
SMILESCC#CC#CCC(=O)c1ccccc1
InChIInChI=1S/C13H10O/c1-2-3-4-8-11-13(14)12-9-6-5-7-10-12/h5-7,9-10H,11H2,1H3
InChIKeyQGJGPFGYINXPOS-UHFFFAOYSA-N
XLogP2.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-phenylhepta-3,5-diyn-1-one?
The IUPAC name of 1-phenylhepta-3,5-diyn-1-one (CID 175135621) is 1-phenylhepta-3,5-diyn-1-one.
What is the SMILES notation for 1-phenylhepta-3,5-diyn-1-one?
The canonical SMILES for 1-phenylhepta-3,5-diyn-1-one is CC#CC#CCC(=O)c1ccccc1.
What is the InChIKey of 1-phenylhepta-3,5-diyn-1-one?
The InChIKey is QGJGPFGYINXPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O/c1-2-3-4-8-11-13(14)12-9-6-5-7-10-12/h5-7,9-10H,11H2,1H3.
What are the key properties of 1-phenylhepta-3,5-diyn-1-one?
1-phenylhepta-3,5-diyn-1-one has a molecular weight of 182.22 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylhepta-3,5-diyn-1-one is sourced from PubChem (CID 175135621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).