[(2R)-2-octanoyloxy-3-phosphorosooxypropyl] 10-aminodecanoate

C21H40NO6P — CID 89019957

IUPAC[(2R)-2-octanoyloxy-3-phosphorosooxypropyl] 10-aminodecanoate
SMILESCCCCCCCC(=O)O[C@@H](COP=O)COC(=O)CCCCCCCCCN
InChIInChI=1S/C21H40NO6P/c1-2-3-4-8-12-15-21(24)28-19(18-27-29-25)17-26-20(23)14-11-9-6-5-7-10-13-16-22/h19H,2-18,22H2,1H3/t19-/m1/s1
InChIKeyBERXVWUXIRAXMV-LJQANCHMSA-N
MW433.53 g/mol
LogP5.10
Rot. Bonds21

About [(2R)-2-octanoyloxy-3-phosphorosooxypropyl] 10-aminodecanoate

[(2R)-2-octanoyloxy-3-phosphorosooxypropyl] 10-aminodecanoate (PubChem CID 89019957) has the molecular formula C21H40NO6P and a molecular weight of 433.53 g/mol. Its IUPAC name is [(2R)-2-octanoyloxy-3-phosphorosooxypropyl] 10-aminodecanoate.

Molecular Properties

Compound Name[(2R)-2-octanoyloxy-3-phosphorosooxypropyl] 10-aminodecanoate
PubChem CID89019957
Molecular FormulaC21H40NO6P
Molecular Weight433.53 g/mol
Exact Mass433.26
IUPAC Name[(2R)-2-octanoyloxy-3-phosphorosooxypropyl] 10-aminodecanoate
SMILESCCCCCCCC(=O)O[C@@H](COP=O)COC(=O)CCCCCCCCCN
InChIInChI=1S/C21H40NO6P/c1-2-3-4-8-12-15-21(24)28-19(18-27-29-25)17-26-20(23)14-11-9-6-5-7-10-13-16-22/h19H,2-18,22H2,1H3/t19-/m1/s1
InChIKeyBERXVWUXIRAXMV-LJQANCHMSA-N
XLogP5.10
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.53
LogP ≤ 55.10
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)-1-(12-aminododecanoyloxy)-3-phosphorosooxypropan-2-yl] pentadecanoate
CID 89019950
[(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)-2-octanoyloxy-3-phosphorosooxypropyl] 10-aminodecanoate?
The IUPAC name of [(2R)-2-octanoyloxy-3-phosphorosooxypropyl] 10-aminodecanoate (CID 89019957) is [(2R)-2-octanoyloxy-3-phosphorosooxypropyl] 10-aminodecanoate.
What is the SMILES notation for [(2R)-2-octanoyloxy-3-phosphorosooxypropyl] 10-aminodecanoate?
The canonical SMILES for [(2R)-2-octanoyloxy-3-phosphorosooxypropyl] 10-aminodecanoate is CCCCCCCC(=O)O[C@@H](COP=O)COC(=O)CCCCCCCCCN.
What is the InChIKey of [(2R)-2-octanoyloxy-3-phosphorosooxypropyl] 10-aminodecanoate?
The InChIKey is BERXVWUXIRAXMV-LJQANCHMSA-N. The full InChI is InChI=1S/C21H40NO6P/c1-2-3-4-8-12-15-21(24)28-19(18-27-29-25)17-26-20(23)14-11-9-6-5-7-10-13-16-22/h19H,2-18,22H2,1H3/t19-/m1/s1.
What are the key properties of [(2R)-2-octanoyloxy-3-phosphorosooxypropyl] 10-aminodecanoate?
[(2R)-2-octanoyloxy-3-phosphorosooxypropyl] 10-aminodecanoate has a molecular weight of 433.53 g/mol, XLogP of 5.10, 21 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-octanoyloxy-3-phosphorosooxypropyl] 10-aminodecanoate is sourced from PubChem (CID 89019957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).