2-(1-dimethylphosphanyloxypropan-2-yloxy)butyl benzoate

C16H25O4P — CID 59227118

IUPAC2-(1-dimethylphosphanyloxypropan-2-yloxy)butyl benzoate
SMILESCCC(COC(=O)c1ccccc1)OC(C)COP(C)C
InChIInChI=1S/C16H25O4P/c1-5-15(20-13(2)11-19-21(3)4)12-18-16(17)14-9-7-6-8-10-14/h6-10,13,15H,5,11-12H2,1-4H3
InChIKeyMDKNURPOZOUWJG-UHFFFAOYSA-N
MW312.35 g/mol
LogP3.70
Rot. Bonds9

About 2-(1-dimethylphosphanyloxypropan-2-yloxy)butyl benzoate

2-(1-dimethylphosphanyloxypropan-2-yloxy)butyl benzoate (PubChem CID 59227118) has the molecular formula C16H25O4P and a molecular weight of 312.35 g/mol. Its IUPAC name is 2-(1-dimethylphosphanyloxypropan-2-yloxy)butyl benzoate.

Molecular Properties

Compound Name2-(1-dimethylphosphanyloxypropan-2-yloxy)butyl benzoate
PubChem CID59227118
Molecular FormulaC16H25O4P
Molecular Weight312.35 g/mol
Exact Mass312.15
IUPAC Name2-(1-dimethylphosphanyloxypropan-2-yloxy)butyl benzoate
SMILESCCC(COC(=O)c1ccccc1)OC(C)COP(C)C
InChIInChI=1S/C16H25O4P/c1-5-15(20-13(2)11-19-21(3)4)12-18-16(17)14-9-7-6-8-10-14/h6-10,13,15H,5,11-12H2,1-4H3
InChIKeyMDKNURPOZOUWJG-UHFFFAOYSA-N
XLogP3.70
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-propan-2-yloxypentyl benzoate
CID 174507788
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
(2R)-2-[(2S)-1-(4-methylbenzoyl)oxybutan-2-yl]oxypropanoic acid
CID 143157473
1-benzoyloxypropan-2-yl(trimethyl)azanium
CID 24833435
(2-ethyl-4-methylpentyl) benzoate
CID 70180902
2-(2-ethoxypropoxy)propyl benzoate
CID 155435285
(3-fluoro-2-methylpentyl) benzoate
CID 90717890
2-propanoyloxypentyl benzoate
CID 142753434
(2-hydroxy-2-propan-2-yloxyethyl) benzoate
CID 162371835
[2-(benzoyloxymethyl)-2-butan-2-yl-3-methylpentyl] benzoate
CID 141233302
[(2S)-2-(ethylamino)propyl] benzoate
CID 90069288
[4-(benzoyloxymethyl)-2,3-diethylhexyl] benzoate
CID 141064314

Frequently Asked Questions

What is the IUPAC name of 2-(1-dimethylphosphanyloxypropan-2-yloxy)butyl benzoate?
The IUPAC name of 2-(1-dimethylphosphanyloxypropan-2-yloxy)butyl benzoate (CID 59227118) is 2-(1-dimethylphosphanyloxypropan-2-yloxy)butyl benzoate.
What is the SMILES notation for 2-(1-dimethylphosphanyloxypropan-2-yloxy)butyl benzoate?
The canonical SMILES for 2-(1-dimethylphosphanyloxypropan-2-yloxy)butyl benzoate is CCC(COC(=O)c1ccccc1)OC(C)COP(C)C.
What is the InChIKey of 2-(1-dimethylphosphanyloxypropan-2-yloxy)butyl benzoate?
The InChIKey is MDKNURPOZOUWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25O4P/c1-5-15(20-13(2)11-19-21(3)4)12-18-16(17)14-9-7-6-8-10-14/h6-10,13,15H,5,11-12H2,1-4H3.
What are the key properties of 2-(1-dimethylphosphanyloxypropan-2-yloxy)butyl benzoate?
2-(1-dimethylphosphanyloxypropan-2-yloxy)butyl benzoate has a molecular weight of 312.35 g/mol, XLogP of 3.70, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-dimethylphosphanyloxypropan-2-yloxy)butyl benzoate is sourced from PubChem (CID 59227118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).