[(2R)-1-(12-aminododecanoyloxy)-3-phosphorosooxypropan-2-yl] pentadecanoate

C30H58NO6P — CID 89019950

IUPAC[(2R)-1-(12-aminododecanoyloxy)-3-phosphorosooxypropan-2-yl] pentadecanoate
SMILESCCCCCCCCCCCCCCC(=O)O[C@@H](COP=O)COC(=O)CCCCCCCCCCCN
InChIInChI=1S/C30H58NO6P/c1-2-3-4-5-6-7-8-9-11-15-18-21-24-30(33)37-28(27-36-38-34)26-35-29(32)23-20-17-14-12-10-13-16-19-22-25-31/h28H,2-27,31H2,1H3/t28-/m1/s1
InChIKeyQLLGVZWNJDIMRF-MUUNZHRXSA-N
MW559.77 g/mol
LogP8.62
Rot. Bonds30

About [(2R)-1-(12-aminododecanoyloxy)-3-phosphorosooxypropan-2-yl] pentadecanoate

[(2R)-1-(12-aminododecanoyloxy)-3-phosphorosooxypropan-2-yl] pentadecanoate (PubChem CID 89019950) has the molecular formula C30H58NO6P and a molecular weight of 559.77 g/mol. Its IUPAC name is [(2R)-1-(12-aminododecanoyloxy)-3-phosphorosooxypropan-2-yl] pentadecanoate.

Molecular Properties

Compound Name[(2R)-1-(12-aminododecanoyloxy)-3-phosphorosooxypropan-2-yl] pentadecanoate
PubChem CID89019950
Molecular FormulaC30H58NO6P
Molecular Weight559.77 g/mol
Exact Mass559.40
IUPAC Name[(2R)-1-(12-aminododecanoyloxy)-3-phosphorosooxypropan-2-yl] pentadecanoate
SMILESCCCCCCCCCCCCCCC(=O)O[C@@H](COP=O)COC(=O)CCCCCCCCCCCN
InChIInChI=1S/C30H58NO6P/c1-2-3-4-5-6-7-8-9-11-15-18-21-24-30(33)37-28(27-36-38-34)26-35-29(32)23-20-17-14-12-10-13-16-19-22-25-31/h28H,2-27,31H2,1H3/t28-/m1/s1
InChIKeyQLLGVZWNJDIMRF-MUUNZHRXSA-N
XLogP8.62
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds30
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.77
LogP ≤ 58.62
H-Bond Donors ≤ 51
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

[(2R)-2-octanoyloxy-3-phosphorosooxypropyl] 10-aminodecanoate
CID 89019957
[(2R)-1-phosphorosooxy-3-(11-sulfanylundecanoyloxy)propan-2-yl] dodecanoate
CID 89020035
[(2R)-3-phosphorosooxy-2-tetradecanoyloxypropyl] 16-sulfanylhexadecanoate
CID 89020048
[(2S)-1-pentadecanoyloxy-3-phosphorosooxypropan-2-yl] (Z)-hexadec-9-enoate
CID 172877887
[3-(3-aminopropanoyloxy)-2-tetradecanoyloxypropyl] tetradecanoate
CID 174216214
[(2S)-2-octanoyloxy-3-tetradecanoyloxypropyl] hexadecanoate
CID 131807367
[(2S)-2-dodecanoyloxy-3-tetradecanoyloxypropyl] heptadecanoate
CID 131807522
[(2R)-2-dodecanoyloxy-3-tetradecanoyloxypropyl] icosanoate
CID 131771687
[(2R)-2-hexadecanoyloxy-3-tetradecanoyloxypropyl] nonadecanoate
CID 56938020
[(2S)-1-henicosanoyloxy-3-tetradecanoyloxypropan-2-yl] docosanoate
CID 131808912
2,3-di(tetradecanoyloxy)propyl henicosanoate
CID 138168730
2,3-di(henicosanoyloxy)propyl hentriacontanoate
CID 165319253

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(12-aminododecanoyloxy)-3-phosphorosooxypropan-2-yl] pentadecanoate?
The IUPAC name of [(2R)-1-(12-aminododecanoyloxy)-3-phosphorosooxypropan-2-yl] pentadecanoate (CID 89019950) is [(2R)-1-(12-aminododecanoyloxy)-3-phosphorosooxypropan-2-yl] pentadecanoate.
What is the SMILES notation for [(2R)-1-(12-aminododecanoyloxy)-3-phosphorosooxypropan-2-yl] pentadecanoate?
The canonical SMILES for [(2R)-1-(12-aminododecanoyloxy)-3-phosphorosooxypropan-2-yl] pentadecanoate is CCCCCCCCCCCCCCC(=O)O[C@@H](COP=O)COC(=O)CCCCCCCCCCCN.
What is the InChIKey of [(2R)-1-(12-aminododecanoyloxy)-3-phosphorosooxypropan-2-yl] pentadecanoate?
The InChIKey is QLLGVZWNJDIMRF-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H58NO6P/c1-2-3-4-5-6-7-8-9-11-15-18-21-24-30(33)37-28(27-36-38-34)26-35-29(32)23-20-17-14-12-10-13-16-19-22-25-31/h28H,2-27,31H2,1H3/t28-/m1/s1.
What are the key properties of [(2R)-1-(12-aminododecanoyloxy)-3-phosphorosooxypropan-2-yl] pentadecanoate?
[(2R)-1-(12-aminododecanoyloxy)-3-phosphorosooxypropan-2-yl] pentadecanoate has a molecular weight of 559.77 g/mol, XLogP of 8.62, 30 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(12-aminododecanoyloxy)-3-phosphorosooxypropan-2-yl] pentadecanoate is sourced from PubChem (CID 89019950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).