[(2R)-1-(8-acetamidooctanoyloxy)-3-phosphonooxypropan-2-yl] decanoate

C23H44NO9P — CID 59520756

IUPAC[(2R)-1-(8-acetamidooctanoyloxy)-3-phosphonooxypropan-2-yl] decanoate
SMILESCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCNC(C)=O)COP(=O)(O)O
InChIInChI=1S/C23H44NO9P/c1-3-4-5-6-7-9-13-16-23(27)33-21(19-32-34(28,29)30)18-31-22(26)15-12-10-8-11-14-17-24-20(2)25/h21H,3-19H2,1-2H3,(H,24,25)(H2,28,29,30)/t21-/m1/s1
InChIKeyNQYZUVPXKHRHAP-OAQYLSRUSA-N
MW509.58 g/mol
LogP4.17
Rot. Bonds22

About [(2R)-1-(8-acetamidooctanoyloxy)-3-phosphonooxypropan-2-yl] decanoate

[(2R)-1-(8-acetamidooctanoyloxy)-3-phosphonooxypropan-2-yl] decanoate (PubChem CID 59520756) has the molecular formula C23H44NO9P and a molecular weight of 509.58 g/mol. Its IUPAC name is [(2R)-1-(8-acetamidooctanoyloxy)-3-phosphonooxypropan-2-yl] decanoate.

Molecular Properties

Compound Name[(2R)-1-(8-acetamidooctanoyloxy)-3-phosphonooxypropan-2-yl] decanoate
PubChem CID59520756
Molecular FormulaC23H44NO9P
Molecular Weight509.58 g/mol
Exact Mass509.28
IUPAC Name[(2R)-1-(8-acetamidooctanoyloxy)-3-phosphonooxypropan-2-yl] decanoate
SMILESCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCNC(C)=O)COP(=O)(O)O
InChIInChI=1S/C23H44NO9P/c1-3-4-5-6-7-9-13-16-23(27)33-21(19-32-34(28,29)30)18-31-22(26)15-12-10-8-11-14-17-24-20(2)25/h21H,3-19H2,1-2H3,(H,24,25)(H2,28,29,30)/t21-/m1/s1
InChIKeyNQYZUVPXKHRHAP-OAQYLSRUSA-N
XLogP4.17
TPSA148.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.58
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

[(2S)-1-(9-acetamidononanoyloxy)-3-phosphonooxypropan-2-yl] tridecanoate
CID 59522107
[(2S)-3-phosphonooxy-2-undecanoyloxypropyl] 14-acetamidotetradecanoate
CID 59521868
[(2R)-1-(12-acetamidododecanoyloxy)-3-phosphonooxypropan-2-yl] tridecanoate
CID 89019846
[(2R)-1-(9-acetamidononanoyloxy)-3-phosphonooxypropan-2-yl] dodecanoate
CID 59521689
[(2S)-2-nonanoyloxy-3-phosphonooxypropyl] 13-acetamidotridecanoate
CID 59521695
disodium;[(2S)-3-(13-acetamidotridecanoyloxy)-2-undecanoyloxypropyl] phosphate
CID 59520971
disodium;[(2S)-3-(15-acetamidopentadecanoyloxy)-2-undecanoyloxypropyl] phosphate
CID 59522517
disodium;[(2R)-3-(13-acetamidotridecanoyloxy)-2-octanoyloxypropyl] phosphate
CID 59521490
disodium;[(2R)-3-(12-acetamidododecanoyloxy)-2-undecanoyloxypropyl] phosphate
CID 140555851
disodium;[(2S)-3-(14-acetamidotetradecanoyloxy)-2-dodecanoyloxypropyl] phosphate
CID 59522042
disodium;[(2S)-3-(14-acetamidotetradecanoyloxy)-2-pentadecanoyloxypropyl] phosphate
CID 59521533
[(2R)-3-phosphonooxy-2-undecanoyloxypropyl] dodecanoate
CID 134783924

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(8-acetamidooctanoyloxy)-3-phosphonooxypropan-2-yl] decanoate?
The IUPAC name of [(2R)-1-(8-acetamidooctanoyloxy)-3-phosphonooxypropan-2-yl] decanoate (CID 59520756) is [(2R)-1-(8-acetamidooctanoyloxy)-3-phosphonooxypropan-2-yl] decanoate.
What is the SMILES notation for [(2R)-1-(8-acetamidooctanoyloxy)-3-phosphonooxypropan-2-yl] decanoate?
The canonical SMILES for [(2R)-1-(8-acetamidooctanoyloxy)-3-phosphonooxypropan-2-yl] decanoate is CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCNC(C)=O)COP(=O)(O)O.
What is the InChIKey of [(2R)-1-(8-acetamidooctanoyloxy)-3-phosphonooxypropan-2-yl] decanoate?
The InChIKey is NQYZUVPXKHRHAP-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H44NO9P/c1-3-4-5-6-7-9-13-16-23(27)33-21(19-32-34(28,29)30)18-31-22(26)15-12-10-8-11-14-17-24-20(2)25/h21H,3-19H2,1-2H3,(H,24,25)(H2,28,29,30)/t21-/m1/s1.
What are the key properties of [(2R)-1-(8-acetamidooctanoyloxy)-3-phosphonooxypropan-2-yl] decanoate?
[(2R)-1-(8-acetamidooctanoyloxy)-3-phosphonooxypropan-2-yl] decanoate has a molecular weight of 509.58 g/mol, XLogP of 4.17, 22 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(8-acetamidooctanoyloxy)-3-phosphonooxypropan-2-yl] decanoate is sourced from PubChem (CID 59520756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).