[(2R)-1-(12-acetamidododecoxymethoxy)-3-phosphonooxypropan-2-yl] undecanoate

C29H58NO9P — CID 59520783

IUPAC[(2R)-1-(12-acetamidododecoxymethoxy)-3-phosphonooxypropan-2-yl] undecanoate
SMILESCCCCCCCCCCC(=O)O[C@H](COCOCCCCCCCCCCCCNC(C)=O)COP(=O)(O)O
InChIInChI=1S/C29H58NO9P/c1-3-4-5-6-7-12-15-18-21-29(32)39-28(25-38-40(33,34)35)24-37-26-36-23-20-17-14-11-9-8-10-13-16-19-22-30-27(2)31/h28H,3-26H2,1-2H3,(H,30,31)(H2,33,34,35)/t28-/m1/s1
InChIKeyLLQGZNWKVOZPSO-MUUNZHRXSA-N
MW595.76 g/mol
LogP6.57
Rot. Bonds30

About [(2R)-1-(12-acetamidododecoxymethoxy)-3-phosphonooxypropan-2-yl] undecanoate

[(2R)-1-(12-acetamidododecoxymethoxy)-3-phosphonooxypropan-2-yl] undecanoate (PubChem CID 59520783) has the molecular formula C29H58NO9P and a molecular weight of 595.76 g/mol. Its IUPAC name is [(2R)-1-(12-acetamidododecoxymethoxy)-3-phosphonooxypropan-2-yl] undecanoate.

Molecular Properties

Compound Name[(2R)-1-(12-acetamidododecoxymethoxy)-3-phosphonooxypropan-2-yl] undecanoate
PubChem CID59520783
Molecular FormulaC29H58NO9P
Molecular Weight595.76 g/mol
Exact Mass595.38
IUPAC Name[(2R)-1-(12-acetamidododecoxymethoxy)-3-phosphonooxypropan-2-yl] undecanoate
SMILESCCCCCCCCCCC(=O)O[C@H](COCOCCCCCCCCCCCCNC(C)=O)COP(=O)(O)O
InChIInChI=1S/C29H58NO9P/c1-3-4-5-6-7-12-15-18-21-29(32)39-28(25-38-40(33,34)35)24-37-26-36-23-20-17-14-11-9-8-10-13-16-19-22-30-27(2)31/h28H,3-26H2,1-2H3,(H,30,31)(H2,33,34,35)/t28-/m1/s1
InChIKeyLLQGZNWKVOZPSO-MUUNZHRXSA-N
XLogP6.57
TPSA140.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds30
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.76
LogP ≤ 56.57
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
[(2S)-1-(12-acetamidododecoxymethoxy)-3-phosphonooxypropan-2-yl] decanoate
CID 89019850
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-(12-acetamidododecanoyloxy)-3-phosphonooxypropan-2-yl] tridecanoate
CID 89019846

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(12-acetamidododecoxymethoxy)-3-phosphonooxypropan-2-yl] undecanoate?
The IUPAC name of [(2R)-1-(12-acetamidododecoxymethoxy)-3-phosphonooxypropan-2-yl] undecanoate (CID 59520783) is [(2R)-1-(12-acetamidododecoxymethoxy)-3-phosphonooxypropan-2-yl] undecanoate.
What is the SMILES notation for [(2R)-1-(12-acetamidododecoxymethoxy)-3-phosphonooxypropan-2-yl] undecanoate?
The canonical SMILES for [(2R)-1-(12-acetamidododecoxymethoxy)-3-phosphonooxypropan-2-yl] undecanoate is CCCCCCCCCCC(=O)O[C@H](COCOCCCCCCCCCCCCNC(C)=O)COP(=O)(O)O.
What is the InChIKey of [(2R)-1-(12-acetamidododecoxymethoxy)-3-phosphonooxypropan-2-yl] undecanoate?
The InChIKey is LLQGZNWKVOZPSO-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H58NO9P/c1-3-4-5-6-7-12-15-18-21-29(32)39-28(25-38-40(33,34)35)24-37-26-36-23-20-17-14-11-9-8-10-13-16-19-22-30-27(2)31/h28H,3-26H2,1-2H3,(H,30,31)(H2,33,34,35)/t28-/m1/s1.
What are the key properties of [(2R)-1-(12-acetamidododecoxymethoxy)-3-phosphonooxypropan-2-yl] undecanoate?
[(2R)-1-(12-acetamidododecoxymethoxy)-3-phosphonooxypropan-2-yl] undecanoate has a molecular weight of 595.76 g/mol, XLogP of 6.57, 30 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(12-acetamidododecoxymethoxy)-3-phosphonooxypropan-2-yl] undecanoate is sourced from PubChem (CID 59520783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).