2-hex-5-ynoxy-1,3,2-benzodioxaphosphinin-4-one

C13H13O4P — CID 121356684

IUPAC2-hex-5-ynoxy-1,3,2-benzodioxaphosphinin-4-one
SMILESC#CCCCCOP1OC(=O)c2ccccc2O1
InChIInChI=1S/C13H13O4P/c1-2-3-4-7-10-15-18-16-12-9-6-5-8-11(12)13(14)17-18/h1,5-6,8-9H,3-4,7,10H2
InChIKeyJDZWUUDUQUIBRI-UHFFFAOYSA-N
MW264.22 g/mol
LogP3.28
Rot. Bonds5

About 2-hex-5-ynoxy-1,3,2-benzodioxaphosphinin-4-one

2-hex-5-ynoxy-1,3,2-benzodioxaphosphinin-4-one (PubChem CID 121356684) has the molecular formula C13H13O4P and a molecular weight of 264.22 g/mol. Its IUPAC name is 2-hex-5-ynoxy-1,3,2-benzodioxaphosphinin-4-one.

Molecular Properties

Compound Name2-hex-5-ynoxy-1,3,2-benzodioxaphosphinin-4-one
PubChem CID121356684
Molecular FormulaC13H13O4P
Molecular Weight264.22 g/mol
Exact Mass264.06
IUPAC Name2-hex-5-ynoxy-1,3,2-benzodioxaphosphinin-4-one
SMILESC#CCCCCOP1OC(=O)c2ccccc2O1
InChIInChI=1S/C13H13O4P/c1-2-3-4-7-10-15-18-16-12-9-6-5-8-11(12)13(14)17-18/h1,5-6,8-9H,3-4,7,10H2
InChIKeyJDZWUUDUQUIBRI-UHFFFAOYSA-N
XLogP3.28
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.22
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hex-5-ynoxy-1,3,2-benzodioxaphosphinin-4-one?
The IUPAC name of 2-hex-5-ynoxy-1,3,2-benzodioxaphosphinin-4-one (CID 121356684) is 2-hex-5-ynoxy-1,3,2-benzodioxaphosphinin-4-one.
What is the SMILES notation for 2-hex-5-ynoxy-1,3,2-benzodioxaphosphinin-4-one?
The canonical SMILES for 2-hex-5-ynoxy-1,3,2-benzodioxaphosphinin-4-one is C#CCCCCOP1OC(=O)c2ccccc2O1.
What is the InChIKey of 2-hex-5-ynoxy-1,3,2-benzodioxaphosphinin-4-one?
The InChIKey is JDZWUUDUQUIBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13O4P/c1-2-3-4-7-10-15-18-16-12-9-6-5-8-11(12)13(14)17-18/h1,5-6,8-9H,3-4,7,10H2.
What are the key properties of 2-hex-5-ynoxy-1,3,2-benzodioxaphosphinin-4-one?
2-hex-5-ynoxy-1,3,2-benzodioxaphosphinin-4-one has a molecular weight of 264.22 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hex-5-ynoxy-1,3,2-benzodioxaphosphinin-4-one is sourced from PubChem (CID 121356684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).