1-dimethoxyphosphoryl-3-propoxypropan-2-one

C8H17O5P — CID 14554864

IUPAC1-dimethoxyphosphoryl-3-propoxypropan-2-one
SMILESCCCOCC(=O)CP(=O)(OC)OC
InChIInChI=1S/C8H17O5P/c1-4-5-13-6-8(9)7-14(10,11-2)12-3/h4-7H2,1-3H3
InChIKeyWTTMDBNODNBGQN-UHFFFAOYSA-N
MW224.19 g/mol
LogP1.47
Rot. Bonds8

About 1-dimethoxyphosphoryl-3-propoxypropan-2-one

1-dimethoxyphosphoryl-3-propoxypropan-2-one (PubChem CID 14554864) has the molecular formula C8H17O5P and a molecular weight of 224.19 g/mol. Its IUPAC name is 1-dimethoxyphosphoryl-3-propoxypropan-2-one.

Molecular Properties

Compound Name1-dimethoxyphosphoryl-3-propoxypropan-2-one
PubChem CID14554864
Molecular FormulaC8H17O5P
Molecular Weight224.19 g/mol
Exact Mass224.08
IUPAC Name1-dimethoxyphosphoryl-3-propoxypropan-2-one
SMILESCCCOCC(=O)CP(=O)(OC)OC
InChIInChI=1S/C8H17O5P/c1-4-5-13-6-8(9)7-14(10,11-2)12-3/h4-7H2,1-3H3
InChIKeyWTTMDBNODNBGQN-UHFFFAOYSA-N
XLogP1.47
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.19
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-dimethoxyphosphoryl-3-propoxypropan-2-one?
The IUPAC name of 1-dimethoxyphosphoryl-3-propoxypropan-2-one (CID 14554864) is 1-dimethoxyphosphoryl-3-propoxypropan-2-one.
What is the SMILES notation for 1-dimethoxyphosphoryl-3-propoxypropan-2-one?
The canonical SMILES for 1-dimethoxyphosphoryl-3-propoxypropan-2-one is CCCOCC(=O)CP(=O)(OC)OC.
What is the InChIKey of 1-dimethoxyphosphoryl-3-propoxypropan-2-one?
The InChIKey is WTTMDBNODNBGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17O5P/c1-4-5-13-6-8(9)7-14(10,11-2)12-3/h4-7H2,1-3H3.
What are the key properties of 1-dimethoxyphosphoryl-3-propoxypropan-2-one?
1-dimethoxyphosphoryl-3-propoxypropan-2-one has a molecular weight of 224.19 g/mol, XLogP of 1.47, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dimethoxyphosphoryl-3-propoxypropan-2-one is sourced from PubChem (CID 14554864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).