[1-butanoyloxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] heptanoate

C17H33O10P — CID 138264441

IUPAC[1-butanoyloxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] heptanoate
SMILESCCCCCCC(=O)OC(COC(=O)CCC)COP(=O)(O)OCC(O)CO
InChIInChI=1S/C17H33O10P/c1-3-5-6-7-9-17(21)27-15(12-24-16(20)8-4-2)13-26-28(22,23)25-11-14(19)10-18/h14-15,18-19H,3-13H2,1-2H3,(H,22,23)
InChIKeySSWUQQHAOYFUDG-UHFFFAOYSA-N
MW428.42 g/mol
LogP1.70
Rot. Bonds17

About [1-butanoyloxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] heptanoate

[1-butanoyloxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] heptanoate (PubChem CID 138264441) has the molecular formula C17H33O10P and a molecular weight of 428.42 g/mol. Its IUPAC name is [1-butanoyloxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] heptanoate.

Molecular Properties

Compound Name[1-butanoyloxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] heptanoate
PubChem CID138264441
Molecular FormulaC17H33O10P
Molecular Weight428.42 g/mol
Exact Mass428.18
IUPAC Name[1-butanoyloxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] heptanoate
SMILESCCCCCCC(=O)OC(COC(=O)CCC)COP(=O)(O)OCC(O)CO
InChIInChI=1S/C17H33O10P/c1-3-5-6-7-9-17(21)27-15(12-24-16(20)8-4-2)13-26-28(22,23)25-11-14(19)10-18/h14-15,18-19H,3-13H2,1-2H3,(H,22,23)
InChIKeySSWUQQHAOYFUDG-UHFFFAOYSA-N
XLogP1.70
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] tetracosanoate
CID 138297774
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-icosanoyloxypropyl] icosanoate
CID 52927128
[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] tetracosanoate
CID 134762179
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] docosanoate
CID 52927112
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octanoyloxypropan-2-yl] dodecanoate
CID 42627672
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-heptadecanoyloxypropyl] docosanoate
CID 52926972
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-henicosanoyloxypropan-2-yl] tetracosanoate
CID 133032396
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexanoyloxypropyl] hexadecanoate
CID 5327040
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] henicosanoate
CID 75960078
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-nonanoyloxypropan-2-yl] dodecanoate
CID 138315699
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-undecanoyloxypropan-2-yl] heptacosanoate
CID 138147755
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] pentacosanoate
CID 133031975

Frequently Asked Questions

What is the IUPAC name of [1-butanoyloxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] heptanoate?
The IUPAC name of [1-butanoyloxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] heptanoate (CID 138264441) is [1-butanoyloxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] heptanoate.
What is the SMILES notation for [1-butanoyloxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] heptanoate?
The canonical SMILES for [1-butanoyloxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] heptanoate is CCCCCCC(=O)OC(COC(=O)CCC)COP(=O)(O)OCC(O)CO.
What is the InChIKey of [1-butanoyloxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] heptanoate?
The InChIKey is SSWUQQHAOYFUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33O10P/c1-3-5-6-7-9-17(21)27-15(12-24-16(20)8-4-2)13-26-28(22,23)25-11-14(19)10-18/h14-15,18-19H,3-13H2,1-2H3,(H,22,23).
What are the key properties of [1-butanoyloxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] heptanoate?
[1-butanoyloxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] heptanoate has a molecular weight of 428.42 g/mol, XLogP of 1.70, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-butanoyloxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] heptanoate is sourced from PubChem (CID 138264441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).