1-dimethoxyphosphorylhex-5-yn-2-one

C8H13O4P — CID 126455142

IUPAC1-dimethoxyphosphorylhex-5-yn-2-one
SMILESC#CCCC(=O)CP(=O)(OC)OC
InChIInChI=1S/C8H13O4P/c1-4-5-6-8(9)7-13(10,11-2)12-3/h1H,5-7H2,2-3H3
InChIKeyYIJXSYIRPULIRI-UHFFFAOYSA-N
MW204.16 g/mol
LogP1.45
Rot. Bonds6

About 1-dimethoxyphosphorylhex-5-yn-2-one

1-dimethoxyphosphorylhex-5-yn-2-one (PubChem CID 126455142) has the molecular formula C8H13O4P and a molecular weight of 204.16 g/mol. Its IUPAC name is 1-dimethoxyphosphorylhex-5-yn-2-one.

Molecular Properties

Compound Name1-dimethoxyphosphorylhex-5-yn-2-one
PubChem CID126455142
Molecular FormulaC8H13O4P
Molecular Weight204.16 g/mol
Exact Mass204.06
IUPAC Name1-dimethoxyphosphorylhex-5-yn-2-one
SMILESC#CCCC(=O)CP(=O)(OC)OC
InChIInChI=1S/C8H13O4P/c1-4-5-6-8(9)7-13(10,11-2)12-3/h1H,5-7H2,2-3H3
InChIKeyYIJXSYIRPULIRI-UHFFFAOYSA-N
XLogP1.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.16
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 1-dimethoxyphosphorylhex-5-yn-2-one?
The IUPAC name of 1-dimethoxyphosphorylhex-5-yn-2-one (CID 126455142) is 1-dimethoxyphosphorylhex-5-yn-2-one.
What is the SMILES notation for 1-dimethoxyphosphorylhex-5-yn-2-one?
The canonical SMILES for 1-dimethoxyphosphorylhex-5-yn-2-one is C#CCCC(=O)CP(=O)(OC)OC.
What is the InChIKey of 1-dimethoxyphosphorylhex-5-yn-2-one?
The InChIKey is YIJXSYIRPULIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13O4P/c1-4-5-6-8(9)7-13(10,11-2)12-3/h1H,5-7H2,2-3H3.
What are the key properties of 1-dimethoxyphosphorylhex-5-yn-2-one?
1-dimethoxyphosphorylhex-5-yn-2-one has a molecular weight of 204.16 g/mol, XLogP of 1.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dimethoxyphosphorylhex-5-yn-2-one is sourced from PubChem (CID 126455142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).