1-dimethoxyphosphorylpropyl benzoate

C12H17O5P — CID 134920574

IUPAC1-dimethoxyphosphorylpropyl benzoate
SMILESCCC(OC(=O)c1ccccc1)P(=O)(OC)OC
InChIInChI=1S/C12H17O5P/c1-4-11(18(14,15-2)16-3)17-12(13)10-8-6-5-7-9-10/h5-9,11H,4H2,1-3H3
InChIKeyUJTDHHNYLZPNMT-UHFFFAOYSA-N
MW272.24 g/mol
LogP3.07
Rot. Bonds6

About 1-dimethoxyphosphorylpropyl benzoate

1-dimethoxyphosphorylpropyl benzoate (PubChem CID 134920574) has the molecular formula C12H17O5P and a molecular weight of 272.24 g/mol. Its IUPAC name is 1-dimethoxyphosphorylpropyl benzoate.

Molecular Properties

Compound Name1-dimethoxyphosphorylpropyl benzoate
PubChem CID134920574
Molecular FormulaC12H17O5P
Molecular Weight272.24 g/mol
Exact Mass272.08
IUPAC Name1-dimethoxyphosphorylpropyl benzoate
SMILESCCC(OC(=O)c1ccccc1)P(=O)(OC)OC
InChIInChI=1S/C12H17O5P/c1-4-11(18(14,15-2)16-3)17-12(13)10-8-6-5-7-9-10/h5-9,11H,4H2,1-3H3
InChIKeyUJTDHHNYLZPNMT-UHFFFAOYSA-N
XLogP3.07
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.24
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-dimethoxyphosphoryldodecyl] benzoate
CID 102395340
[(1R)-1-dimethoxyphosphoryl-2-(4-methoxyphenyl)ethyl] benzoate
CID 102206576
1,2-dihydroxybutyl benzoate
CID 140652937
[(3S,4S)-4-hydroxyhexan-3-yl] benzoate
CID 101228669
[(1R)-1-diethoxyphosphorylethyl] benzoate
CID 101479504
1-aminopropyl benzoate;copper
CID 70588917
[(1R,2S)-2-benzoyloxy-1,2-diethoxyethyl] benzoate
CID 92529627
(1-oxo-1-phenylbutan-2-yl) benzoate
CID 102496399
[(2S)-pentan-2-yl] benzoate
CID 101019298
(3-methoxy-1-phenylpentan-2-yl) benzoate
CID 174910500
(6-benzoyloxy-4,5-dibenzyloctan-3-yl) benzoate
CID 141068159
1,1-dimethoxypropan-2-yl benzoate
CID 163440467

Frequently Asked Questions

What is the IUPAC name of 1-dimethoxyphosphorylpropyl benzoate?
The IUPAC name of 1-dimethoxyphosphorylpropyl benzoate (CID 134920574) is 1-dimethoxyphosphorylpropyl benzoate.
What is the SMILES notation for 1-dimethoxyphosphorylpropyl benzoate?
The canonical SMILES for 1-dimethoxyphosphorylpropyl benzoate is CCC(OC(=O)c1ccccc1)P(=O)(OC)OC.
What is the InChIKey of 1-dimethoxyphosphorylpropyl benzoate?
The InChIKey is UJTDHHNYLZPNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17O5P/c1-4-11(18(14,15-2)16-3)17-12(13)10-8-6-5-7-9-10/h5-9,11H,4H2,1-3H3.
What are the key properties of 1-dimethoxyphosphorylpropyl benzoate?
1-dimethoxyphosphorylpropyl benzoate has a molecular weight of 272.24 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dimethoxyphosphorylpropyl benzoate is sourced from PubChem (CID 134920574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).