1-phenyl-6-prop-2-ynoxyhex-3-yne-1,2-dione

C15H12O3 — CID 135043318

IUPAC1-phenyl-6-prop-2-ynoxyhex-3-yne-1,2-dione
SMILESC#CCOCCC#CC(=O)C(=O)c1ccccc1
InChIInChI=1S/C15H12O3/c1-2-11-18-12-7-6-10-14(16)15(17)13-8-4-3-5-9-13/h1,3-5,8-9H,7,11-12H2
InChIKeyZIWIOUFUZVARCS-UHFFFAOYSA-N
MW240.26 g/mol
LogP1.48
Rot. Bonds5

About 1-phenyl-6-prop-2-ynoxyhex-3-yne-1,2-dione

1-phenyl-6-prop-2-ynoxyhex-3-yne-1,2-dione (PubChem CID 135043318) has the molecular formula C15H12O3 and a molecular weight of 240.26 g/mol. Its IUPAC name is 1-phenyl-6-prop-2-ynoxyhex-3-yne-1,2-dione.

Molecular Properties

Compound Name1-phenyl-6-prop-2-ynoxyhex-3-yne-1,2-dione
PubChem CID135043318
Molecular FormulaC15H12O3
Molecular Weight240.26 g/mol
Exact Mass240.08
IUPAC Name1-phenyl-6-prop-2-ynoxyhex-3-yne-1,2-dione
SMILESC#CCOCCC#CC(=O)C(=O)c1ccccc1
InChIInChI=1S/C15H12O3/c1-2-11-18-12-7-6-10-14(16)15(17)13-8-4-3-5-9-13/h1,3-5,8-9H,7,11-12H2
InChIKeyZIWIOUFUZVARCS-UHFFFAOYSA-N
XLogP1.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-6-prop-2-ynoxyhex-3-yne-1,2-dione?
The IUPAC name of 1-phenyl-6-prop-2-ynoxyhex-3-yne-1,2-dione (CID 135043318) is 1-phenyl-6-prop-2-ynoxyhex-3-yne-1,2-dione.
What is the SMILES notation for 1-phenyl-6-prop-2-ynoxyhex-3-yne-1,2-dione?
The canonical SMILES for 1-phenyl-6-prop-2-ynoxyhex-3-yne-1,2-dione is C#CCOCCC#CC(=O)C(=O)c1ccccc1.
What is the InChIKey of 1-phenyl-6-prop-2-ynoxyhex-3-yne-1,2-dione?
The InChIKey is ZIWIOUFUZVARCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O3/c1-2-11-18-12-7-6-10-14(16)15(17)13-8-4-3-5-9-13/h1,3-5,8-9H,7,11-12H2.
What are the key properties of 1-phenyl-6-prop-2-ynoxyhex-3-yne-1,2-dione?
1-phenyl-6-prop-2-ynoxyhex-3-yne-1,2-dione has a molecular weight of 240.26 g/mol, XLogP of 1.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-6-prop-2-ynoxyhex-3-yne-1,2-dione is sourced from PubChem (CID 135043318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).