[(2S)-1-(12-acetamidododecoxymethoxy)-3-phosphonooxypropan-2-yl] decanoate

C28H56NO9P — CID 89019850

IUPAC[(2S)-1-(12-acetamidododecoxymethoxy)-3-phosphonooxypropan-2-yl] decanoate
SMILESCCCCCCCCCC(=O)O[C@@H](COCOCCCCCCCCCCCCNC(C)=O)COP(=O)(O)O
InChIInChI=1S/C28H56NO9P/c1-3-4-5-6-11-14-17-20-28(31)38-27(24-37-39(32,33)34)23-36-25-35-22-19-16-13-10-8-7-9-12-15-18-21-29-26(2)30/h27H,3-25H2,1-2H3,(H,29,30)(H2,32,33,34)/t27-/m0/s1
InChIKeyDVVYIVWLGWOBFB-MHZLTWQESA-N
MW581.73 g/mol
LogP6.18
Rot. Bonds29

About [(2S)-1-(12-acetamidododecoxymethoxy)-3-phosphonooxypropan-2-yl] decanoate

[(2S)-1-(12-acetamidododecoxymethoxy)-3-phosphonooxypropan-2-yl] decanoate (PubChem CID 89019850) has the molecular formula C28H56NO9P and a molecular weight of 581.73 g/mol. Its IUPAC name is [(2S)-1-(12-acetamidododecoxymethoxy)-3-phosphonooxypropan-2-yl] decanoate.

Molecular Properties

Compound Name[(2S)-1-(12-acetamidododecoxymethoxy)-3-phosphonooxypropan-2-yl] decanoate
PubChem CID89019850
Molecular FormulaC28H56NO9P
Molecular Weight581.73 g/mol
Exact Mass581.37
IUPAC Name[(2S)-1-(12-acetamidododecoxymethoxy)-3-phosphonooxypropan-2-yl] decanoate
SMILESCCCCCCCCCC(=O)O[C@@H](COCOCCCCCCCCCCCCNC(C)=O)COP(=O)(O)O
InChIInChI=1S/C28H56NO9P/c1-3-4-5-6-11-14-17-20-28(31)38-27(24-37-39(32,33)34)23-36-25-35-22-19-16-13-10-8-7-9-12-15-18-21-29-26(2)30/h27H,3-25H2,1-2H3,(H,29,30)(H2,32,33,34)/t27-/m0/s1
InChIKeyDVVYIVWLGWOBFB-MHZLTWQESA-N
XLogP6.18
TPSA140.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds29
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.73
LogP ≤ 56.18
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-(8-acetamidooctoxymethoxy)-3-phosphonooxypropan-2-yl] decanoate
CID 89019855
[(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
[(2S)-1-(9-acetamidononanoyloxy)-3-phosphonooxypropan-2-yl] tridecanoate
CID 59522107
[(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-(12-acetamidododecoxymethoxy)-3-phosphonooxypropan-2-yl] decanoate?
The IUPAC name of [(2S)-1-(12-acetamidododecoxymethoxy)-3-phosphonooxypropan-2-yl] decanoate (CID 89019850) is [(2S)-1-(12-acetamidododecoxymethoxy)-3-phosphonooxypropan-2-yl] decanoate.
What is the SMILES notation for [(2S)-1-(12-acetamidododecoxymethoxy)-3-phosphonooxypropan-2-yl] decanoate?
The canonical SMILES for [(2S)-1-(12-acetamidododecoxymethoxy)-3-phosphonooxypropan-2-yl] decanoate is CCCCCCCCCC(=O)O[C@@H](COCOCCCCCCCCCCCCNC(C)=O)COP(=O)(O)O.
What is the InChIKey of [(2S)-1-(12-acetamidododecoxymethoxy)-3-phosphonooxypropan-2-yl] decanoate?
The InChIKey is DVVYIVWLGWOBFB-MHZLTWQESA-N. The full InChI is InChI=1S/C28H56NO9P/c1-3-4-5-6-11-14-17-20-28(31)38-27(24-37-39(32,33)34)23-36-25-35-22-19-16-13-10-8-7-9-12-15-18-21-29-26(2)30/h27H,3-25H2,1-2H3,(H,29,30)(H2,32,33,34)/t27-/m0/s1.
What are the key properties of [(2S)-1-(12-acetamidododecoxymethoxy)-3-phosphonooxypropan-2-yl] decanoate?
[(2S)-1-(12-acetamidododecoxymethoxy)-3-phosphonooxypropan-2-yl] decanoate has a molecular weight of 581.73 g/mol, XLogP of 6.18, 29 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(12-acetamidododecoxymethoxy)-3-phosphonooxypropan-2-yl] decanoate is sourced from PubChem (CID 89019850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).