[(2S)-1-(8-acetamidooctoxymethoxy)-3-phosphonooxypropan-2-yl] decanoate

C24H48NO9P — CID 89019855

IUPAC[(2S)-1-(8-acetamidooctoxymethoxy)-3-phosphonooxypropan-2-yl] decanoate
SMILESCCCCCCCCCC(=O)O[C@@H](COCOCCCCCCCCNC(C)=O)COP(=O)(O)O
InChIInChI=1S/C24H48NO9P/c1-3-4-5-6-7-10-13-16-24(27)34-23(20-33-35(28,29)30)19-32-21-31-18-15-12-9-8-11-14-17-25-22(2)26/h23H,3-21H2,1-2H3,(H,25,26)(H2,28,29,30)/t23-/m0/s1
InChIKeyFTGPLLWSWGBALJ-QHCPKHFHSA-N
MW525.62 g/mol
LogP4.62
Rot. Bonds25

About [(2S)-1-(8-acetamidooctoxymethoxy)-3-phosphonooxypropan-2-yl] decanoate

[(2S)-1-(8-acetamidooctoxymethoxy)-3-phosphonooxypropan-2-yl] decanoate (PubChem CID 89019855) has the molecular formula C24H48NO9P and a molecular weight of 525.62 g/mol. Its IUPAC name is [(2S)-1-(8-acetamidooctoxymethoxy)-3-phosphonooxypropan-2-yl] decanoate.

Molecular Properties

Compound Name[(2S)-1-(8-acetamidooctoxymethoxy)-3-phosphonooxypropan-2-yl] decanoate
PubChem CID89019855
Molecular FormulaC24H48NO9P
Molecular Weight525.62 g/mol
Exact Mass525.31
IUPAC Name[(2S)-1-(8-acetamidooctoxymethoxy)-3-phosphonooxypropan-2-yl] decanoate
SMILESCCCCCCCCCC(=O)O[C@@H](COCOCCCCCCCCNC(C)=O)COP(=O)(O)O
InChIInChI=1S/C24H48NO9P/c1-3-4-5-6-7-10-13-16-24(27)34-23(20-33-35(28,29)30)19-32-21-31-18-15-12-9-8-11-14-17-25-22(2)26/h23H,3-21H2,1-2H3,(H,25,26)(H2,28,29,30)/t23-/m0/s1
InChIKeyFTGPLLWSWGBALJ-QHCPKHFHSA-N
XLogP4.62
TPSA140.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.62
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(12-acetamidododecoxymethoxy)-3-phosphonooxypropan-2-yl] decanoate
CID 89019850
[(2R)-1-(12-acetamidododecoxymethoxy)-3-phosphonooxypropan-2-yl] undecanoate
CID 59520783
disodium;[(2S)-3-(9-acetamidononoxymethoxy)-2-tetradecanoyloxypropyl] phosphate
CID 140555825
disodium;[(2R)-3-(7-acetamidoheptoxymethoxy)-2-dodecanoyloxypropyl] phosphate
CID 59521041
disodium;[(2S)-3-(10-acetamidodecoxymethoxy)-2-dodecanoyloxypropyl] phosphate
CID 140555853
disodium;[(2S)-3-(9-acetamidononoxymethoxy)-2-undecanoyloxypropyl] phosphate
CID 91866048
disodium;[(2R)-3-(9-acetamidononoxymethoxy)-2-tetradecanoyloxypropyl] phosphate
CID 59522484
disodium;[(2R)-3-(7-acetamidoheptoxymethoxy)-2-tetradecanoyloxypropyl] phosphate
CID 59521778
[(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
[(2R)-1-(8-acetamidooctanoyloxy)-3-phosphonooxypropan-2-yl] decanoate
CID 59520756

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(8-acetamidooctoxymethoxy)-3-phosphonooxypropan-2-yl] decanoate?
The IUPAC name of [(2S)-1-(8-acetamidooctoxymethoxy)-3-phosphonooxypropan-2-yl] decanoate (CID 89019855) is [(2S)-1-(8-acetamidooctoxymethoxy)-3-phosphonooxypropan-2-yl] decanoate.
What is the SMILES notation for [(2S)-1-(8-acetamidooctoxymethoxy)-3-phosphonooxypropan-2-yl] decanoate?
The canonical SMILES for [(2S)-1-(8-acetamidooctoxymethoxy)-3-phosphonooxypropan-2-yl] decanoate is CCCCCCCCCC(=O)O[C@@H](COCOCCCCCCCCNC(C)=O)COP(=O)(O)O.
What is the InChIKey of [(2S)-1-(8-acetamidooctoxymethoxy)-3-phosphonooxypropan-2-yl] decanoate?
The InChIKey is FTGPLLWSWGBALJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H48NO9P/c1-3-4-5-6-7-10-13-16-24(27)34-23(20-33-35(28,29)30)19-32-21-31-18-15-12-9-8-11-14-17-25-22(2)26/h23H,3-21H2,1-2H3,(H,25,26)(H2,28,29,30)/t23-/m0/s1.
What are the key properties of [(2S)-1-(8-acetamidooctoxymethoxy)-3-phosphonooxypropan-2-yl] decanoate?
[(2S)-1-(8-acetamidooctoxymethoxy)-3-phosphonooxypropan-2-yl] decanoate has a molecular weight of 525.62 g/mol, XLogP of 4.62, 25 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(8-acetamidooctoxymethoxy)-3-phosphonooxypropan-2-yl] decanoate is sourced from PubChem (CID 89019855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).