(2-butanoyloxy-3-phosphonooxypropyl) butanoate

C11H21O8P — CID 118370005

IUPAC(2-butanoyloxy-3-phosphonooxypropyl) butanoate
SMILESCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCC
InChIInChI=1S/C11H21O8P/c1-3-5-10(12)17-7-9(8-18-20(14,15)16)19-11(13)6-4-2/h9H,3-8H2,1-2H3,(H2,14,15,16)
InChIKeyRHPFHHIXMKPONY-UHFFFAOYSA-N
MW312.26 g/mol
LogP1.15
Rot. Bonds10

About (2-butanoyloxy-3-phosphonooxypropyl) butanoate

(2-butanoyloxy-3-phosphonooxypropyl) butanoate (PubChem CID 118370005) has the molecular formula C11H21O8P and a molecular weight of 312.26 g/mol. Its IUPAC name is (2-butanoyloxy-3-phosphonooxypropyl) butanoate.

Molecular Properties

Compound Name(2-butanoyloxy-3-phosphonooxypropyl) butanoate
PubChem CID118370005
Molecular FormulaC11H21O8P
Molecular Weight312.26 g/mol
Exact Mass312.10
IUPAC Name(2-butanoyloxy-3-phosphonooxypropyl) butanoate
SMILESCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCC
InChIInChI=1S/C11H21O8P/c1-3-5-10(12)17-7-9(8-18-20(14,15)16)19-11(13)6-4-2/h9H,3-8H2,1-2H3,(H2,14,15,16)
InChIKeyRHPFHHIXMKPONY-UHFFFAOYSA-N
XLogP1.15
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.26
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1-butanoyloxy-3-phosphonooxypropan-2-yl) docosanoate
CID 138297844
(1-butanoyloxy-3-phosphonooxypropan-2-yl) undecanoate
CID 138308980
(2-methoxy-3-phosphonooxypropyl) butanoate
CID 59943573
(1-dodecanoyloxy-3-phosphonooxypropan-2-yl) heptadecanoate
CID 75961505
[(2R)-1-phosphonooxy-3-undecanoyloxypropan-2-yl] nonadecanoate
CID 134779489
(1-phosphonooxy-3-tricosanoyloxypropan-2-yl) pentacosanoate
CID 133023123
[(2R)-2-nonanoyloxy-3-phosphonooxypropyl] undecanoate
CID 163410232
[(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] henicosanoate
CID 52929272
(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)-1-phosphonooxy-3-undecanoyloxypropan-2-yl] hexadecanoate
CID 134762849

Frequently Asked Questions

What is the IUPAC name of (2-butanoyloxy-3-phosphonooxypropyl) butanoate?
The IUPAC name of (2-butanoyloxy-3-phosphonooxypropyl) butanoate (CID 118370005) is (2-butanoyloxy-3-phosphonooxypropyl) butanoate.
What is the SMILES notation for (2-butanoyloxy-3-phosphonooxypropyl) butanoate?
The canonical SMILES for (2-butanoyloxy-3-phosphonooxypropyl) butanoate is CCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCC.
What is the InChIKey of (2-butanoyloxy-3-phosphonooxypropyl) butanoate?
The InChIKey is RHPFHHIXMKPONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21O8P/c1-3-5-10(12)17-7-9(8-18-20(14,15)16)19-11(13)6-4-2/h9H,3-8H2,1-2H3,(H2,14,15,16).
What are the key properties of (2-butanoyloxy-3-phosphonooxypropyl) butanoate?
(2-butanoyloxy-3-phosphonooxypropyl) butanoate has a molecular weight of 312.26 g/mol, XLogP of 1.15, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butanoyloxy-3-phosphonooxypropyl) butanoate is sourced from PubChem (CID 118370005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).