[(2S)-2-nonanoyloxy-3-phosphonooxypropyl] nonanoate

C21H41O8P — CID 155801611

IUPAC[(2S)-2-nonanoyloxy-3-phosphonooxypropyl] nonanoate
SMILESCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)O)OC(=O)CCCCCCCC
InChIInChI=1S/C21H41O8P/c1-3-5-7-9-11-13-15-20(22)27-17-19(18-28-30(24,25)26)29-21(23)16-14-12-10-8-6-4-2/h19H,3-18H2,1-2H3,(H2,24,25,26)/t19-/m0/s1
InChIKeyAZNRRUXZATUWCK-IBGZPJMESA-N
MW452.53 g/mol
LogP5.05
Rot. Bonds20

About [(2S)-2-nonanoyloxy-3-phosphonooxypropyl] nonanoate

[(2S)-2-nonanoyloxy-3-phosphonooxypropyl] nonanoate (PubChem CID 155801611) has the molecular formula C21H41O8P and a molecular weight of 452.53 g/mol. Its IUPAC name is [(2S)-2-nonanoyloxy-3-phosphonooxypropyl] nonanoate.

Molecular Properties

Compound Name[(2S)-2-nonanoyloxy-3-phosphonooxypropyl] nonanoate
PubChem CID155801611
Molecular FormulaC21H41O8P
Molecular Weight452.53 g/mol
Exact Mass452.25
IUPAC Name[(2S)-2-nonanoyloxy-3-phosphonooxypropyl] nonanoate
SMILESCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)O)OC(=O)CCCCCCCC
InChIInChI=1S/C21H41O8P/c1-3-5-7-9-11-13-15-20(22)27-17-19(18-28-30(24,25)26)29-21(23)16-14-12-10-8-6-4-2/h19H,3-18H2,1-2H3,(H2,24,25,26)/t19-/m0/s1
InChIKeyAZNRRUXZATUWCK-IBGZPJMESA-N
XLogP5.05
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.53
LogP ≤ 55.05
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

[(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
(1-pentacosanoyloxy-3-phosphonooxypropan-2-yl) hexacosanoate
CID 133023345

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-nonanoyloxy-3-phosphonooxypropyl] nonanoate?
The IUPAC name of [(2S)-2-nonanoyloxy-3-phosphonooxypropyl] nonanoate (CID 155801611) is [(2S)-2-nonanoyloxy-3-phosphonooxypropyl] nonanoate.
What is the SMILES notation for [(2S)-2-nonanoyloxy-3-phosphonooxypropyl] nonanoate?
The canonical SMILES for [(2S)-2-nonanoyloxy-3-phosphonooxypropyl] nonanoate is CCCCCCCCC(=O)OC[C@@H](COP(=O)(O)O)OC(=O)CCCCCCCC.
What is the InChIKey of [(2S)-2-nonanoyloxy-3-phosphonooxypropyl] nonanoate?
The InChIKey is AZNRRUXZATUWCK-IBGZPJMESA-N. The full InChI is InChI=1S/C21H41O8P/c1-3-5-7-9-11-13-15-20(22)27-17-19(18-28-30(24,25)26)29-21(23)16-14-12-10-8-6-4-2/h19H,3-18H2,1-2H3,(H2,24,25,26)/t19-/m0/s1.
What are the key properties of [(2S)-2-nonanoyloxy-3-phosphonooxypropyl] nonanoate?
[(2S)-2-nonanoyloxy-3-phosphonooxypropyl] nonanoate has a molecular weight of 452.53 g/mol, XLogP of 5.05, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-nonanoyloxy-3-phosphonooxypropyl] nonanoate is sourced from PubChem (CID 155801611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).