(2-methoxy-3-phosphonooxypropyl) butanoate

C8H17O7P — CID 59943573

IUPAC(2-methoxy-3-phosphonooxypropyl) butanoate
SMILESCCCC(=O)OCC(COP(=O)(O)O)OC
InChIInChI=1S/C8H17O7P/c1-3-4-8(9)14-5-7(13-2)6-15-16(10,11)12/h7H,3-6H2,1-2H3,(H2,10,11,12)
InChIKeyIXJTVHOSQLJGSS-UHFFFAOYSA-N
MW256.19 g/mol
LogP0.45
Rot. Bonds8

About (2-methoxy-3-phosphonooxypropyl) butanoate

(2-methoxy-3-phosphonooxypropyl) butanoate (PubChem CID 59943573) has the molecular formula C8H17O7P and a molecular weight of 256.19 g/mol. Its IUPAC name is (2-methoxy-3-phosphonooxypropyl) butanoate.

Molecular Properties

Compound Name(2-methoxy-3-phosphonooxypropyl) butanoate
PubChem CID59943573
Molecular FormulaC8H17O7P
Molecular Weight256.19 g/mol
Exact Mass256.07
IUPAC Name(2-methoxy-3-phosphonooxypropyl) butanoate
SMILESCCCC(=O)OCC(COP(=O)(O)O)OC
InChIInChI=1S/C8H17O7P/c1-3-4-8(9)14-5-7(13-2)6-15-16(10,11)12/h7H,3-6H2,1-2H3,(H2,10,11,12)
InChIKeyIXJTVHOSQLJGSS-UHFFFAOYSA-N
XLogP0.45
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.19
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-butanoyloxy-3-phosphonooxypropyl) butanoate
CID 118370005
(1-butanoyloxy-3-phosphonooxypropan-2-yl) docosanoate
CID 138297844
(1-butanoyloxy-3-phosphonooxypropan-2-yl) undecanoate
CID 138308980
[(2R)-1-phosphonooxy-3-undecanoyloxypropan-2-yl] nonadecanoate
CID 134779489
(1-phosphonooxy-3-tricosanoyloxypropan-2-yl) pentacosanoate
CID 133023123
(1-dodecanoyloxy-3-phosphonooxypropan-2-yl) heptadecanoate
CID 75961505
(1-pentadecanoyloxy-3-phosphonooxypropan-2-yl) octadecanoate
CID 75962365
(1-phosphonooxy-3-undecanoyloxypropan-2-yl) hexacosanoate
CID 133021246
[(2R)-2-pentadecanoyloxy-3-phosphonooxypropyl] pentadecanoate
CID 52929562
[(2R)-2-nonanoyloxy-3-phosphonooxypropyl] undecanoate
CID 163410232
[(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] henicosanoate
CID 52929272
[(2R)-1-phosphonooxy-3-undecanoyloxypropan-2-yl] hexadecanoate
CID 134762849

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-3-phosphonooxypropyl) butanoate?
The IUPAC name of (2-methoxy-3-phosphonooxypropyl) butanoate (CID 59943573) is (2-methoxy-3-phosphonooxypropyl) butanoate.
What is the SMILES notation for (2-methoxy-3-phosphonooxypropyl) butanoate?
The canonical SMILES for (2-methoxy-3-phosphonooxypropyl) butanoate is CCCC(=O)OCC(COP(=O)(O)O)OC.
What is the InChIKey of (2-methoxy-3-phosphonooxypropyl) butanoate?
The InChIKey is IXJTVHOSQLJGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17O7P/c1-3-4-8(9)14-5-7(13-2)6-15-16(10,11)12/h7H,3-6H2,1-2H3,(H2,10,11,12).
What are the key properties of (2-methoxy-3-phosphonooxypropyl) butanoate?
(2-methoxy-3-phosphonooxypropyl) butanoate has a molecular weight of 256.19 g/mol, XLogP of 0.45, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-3-phosphonooxypropyl) butanoate is sourced from PubChem (CID 59943573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).