(1-butanoyloxy-3-phosphonooxypropan-2-yl) undecanoate

C18H35O8P — CID 138308980

IUPAC(1-butanoyloxy-3-phosphonooxypropan-2-yl) undecanoate
SMILESCCCCCCCCCCC(=O)OC(COC(=O)CCC)COP(=O)(O)O
InChIInChI=1S/C18H35O8P/c1-3-5-6-7-8-9-10-11-13-18(20)26-16(15-25-27(21,22)23)14-24-17(19)12-4-2/h16H,3-15H2,1-2H3,(H2,21,22,23)
InChIKeyYVAWRYXXOJAERL-UHFFFAOYSA-N
MW410.44 g/mol
LogP3.88
Rot. Bonds17

About (1-butanoyloxy-3-phosphonooxypropan-2-yl) undecanoate

(1-butanoyloxy-3-phosphonooxypropan-2-yl) undecanoate (PubChem CID 138308980) has the molecular formula C18H35O8P and a molecular weight of 410.44 g/mol. Its IUPAC name is (1-butanoyloxy-3-phosphonooxypropan-2-yl) undecanoate.

Molecular Properties

Compound Name(1-butanoyloxy-3-phosphonooxypropan-2-yl) undecanoate
PubChem CID138308980
Molecular FormulaC18H35O8P
Molecular Weight410.44 g/mol
Exact Mass410.21
IUPAC Name(1-butanoyloxy-3-phosphonooxypropan-2-yl) undecanoate
SMILESCCCCCCCCCCC(=O)OC(COC(=O)CCC)COP(=O)(O)O
InChIInChI=1S/C18H35O8P/c1-3-5-6-7-8-9-10-11-13-18(20)26-16(15-25-27(21,22)23)14-24-17(19)12-4-2/h16H,3-15H2,1-2H3,(H2,21,22,23)
InChIKeyYVAWRYXXOJAERL-UHFFFAOYSA-N
XLogP3.88
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1-butanoyloxy-3-phosphonooxypropan-2-yl) docosanoate
CID 138297844
[(2R)-2-nonanoyloxy-3-phosphonooxypropyl] undecanoate
CID 163410232
[(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] henicosanoate
CID 52929272
(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)-1-phosphonooxy-3-undecanoyloxypropan-2-yl] hexadecanoate
CID 134762849
[(2R)-1-dodecanoyloxy-3-phosphonooxypropan-2-yl] pentacosanoate
CID 134718595
[(2R)-1-phosphonooxy-3-undecanoyloxypropan-2-yl] nonadecanoate
CID 134779489
(1-phosphonooxy-3-tricosanoyloxypropan-2-yl) pentacosanoate
CID 133023123
[(2R)-1-phosphonooxy-3-tetracosanoyloxypropan-2-yl] hexacosanoate
CID 134770592

Frequently Asked Questions

What is the IUPAC name of (1-butanoyloxy-3-phosphonooxypropan-2-yl) undecanoate?
The IUPAC name of (1-butanoyloxy-3-phosphonooxypropan-2-yl) undecanoate (CID 138308980) is (1-butanoyloxy-3-phosphonooxypropan-2-yl) undecanoate.
What is the SMILES notation for (1-butanoyloxy-3-phosphonooxypropan-2-yl) undecanoate?
The canonical SMILES for (1-butanoyloxy-3-phosphonooxypropan-2-yl) undecanoate is CCCCCCCCCCC(=O)OC(COC(=O)CCC)COP(=O)(O)O.
What is the InChIKey of (1-butanoyloxy-3-phosphonooxypropan-2-yl) undecanoate?
The InChIKey is YVAWRYXXOJAERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35O8P/c1-3-5-6-7-8-9-10-11-13-18(20)26-16(15-25-27(21,22)23)14-24-17(19)12-4-2/h16H,3-15H2,1-2H3,(H2,21,22,23).
What are the key properties of (1-butanoyloxy-3-phosphonooxypropan-2-yl) undecanoate?
(1-butanoyloxy-3-phosphonooxypropan-2-yl) undecanoate has a molecular weight of 410.44 g/mol, XLogP of 3.88, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butanoyloxy-3-phosphonooxypropan-2-yl) undecanoate is sourced from PubChem (CID 138308980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).