[(2R)-2-(11-methyldodecanoyloxy)-3-phosphonooxypropyl] 11-methyldodecanoate

C29H57O8P — CID 131822456

IUPAC[(2R)-2-(11-methyldodecanoyloxy)-3-phosphonooxypropyl] 11-methyldodecanoate
SMILESCC(C)CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCC(C)C
InChIInChI=1S/C29H57O8P/c1-25(2)19-15-11-7-5-9-13-17-21-28(30)35-23-27(24-36-38(32,33)34)37-29(31)22-18-14-10-6-8-12-16-20-26(3)4/h25-27H,5-24H2,1-4H3,(H2,32,33,34)/t27-/m1/s1
InChIKeyYGYDEKKACWUNBW-HHHXNRCGSA-N
MW564.74 g/mol
LogP7.88
Rot. Bonds26

About [(2R)-2-(11-methyldodecanoyloxy)-3-phosphonooxypropyl] 11-methyldodecanoate

[(2R)-2-(11-methyldodecanoyloxy)-3-phosphonooxypropyl] 11-methyldodecanoate (PubChem CID 131822456) has the molecular formula C29H57O8P and a molecular weight of 564.74 g/mol. Its IUPAC name is [(2R)-2-(11-methyldodecanoyloxy)-3-phosphonooxypropyl] 11-methyldodecanoate.

Molecular Properties

Compound Name[(2R)-2-(11-methyldodecanoyloxy)-3-phosphonooxypropyl] 11-methyldodecanoate
PubChem CID131822456
Molecular FormulaC29H57O8P
Molecular Weight564.74 g/mol
Exact Mass564.38
IUPAC Name[(2R)-2-(11-methyldodecanoyloxy)-3-phosphonooxypropyl] 11-methyldodecanoate
SMILESCC(C)CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCC(C)C
InChIInChI=1S/C29H57O8P/c1-25(2)19-15-11-7-5-9-13-17-21-28(30)35-23-27(24-36-38(32,33)34)37-29(31)22-18-14-10-6-8-12-16-20-26(3)4/h25-27H,5-24H2,1-4H3,(H2,32,33,34)/t27-/m1/s1
InChIKeyYGYDEKKACWUNBW-HHHXNRCGSA-N
XLogP7.88
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.74
LogP ≤ 57.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(11-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 14-methylpentadecanoate
CID 131822459
[(2R)-2-octadecanoyloxy-3-phosphonooxypropyl] 20-methylhenicosanoate
CID 131822553
[(2R)-1-(20-methylhenicosanoyloxy)-3-phosphonooxypropan-2-yl] docosanoate
CID 131822557
[(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] 22-methyltricosanoate
CID 131822582
[(2R)-1-octanoyloxy-3-phosphonooxypropan-2-yl] 17-methyloctadecanoate
CID 131822348
[(2R)-2-(17-methyloctadecanoyloxy)-3-phosphonooxypropyl] icosanoate
CID 131822297
[(2R)-1-(17-methyloctadecanoyloxy)-3-phosphonooxypropan-2-yl] henicosanoate
CID 131822477
[(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 16-methylheptadecanoate
CID 131822365
[(2R)-2-(19-methylicosanoyloxy)-3-phosphonooxypropyl] 18-methylicosanoate
CID 131822398
[(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 15-methylhexadecanoate
CID 131822364
[(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 18-methylnonadecanoate
CID 131822367
[(2R)-2-(16-methylheptadecanoyloxy)-3-phosphonooxypropyl] 18-methylicosanoate
CID 131822395

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(11-methyldodecanoyloxy)-3-phosphonooxypropyl] 11-methyldodecanoate?
The IUPAC name of [(2R)-2-(11-methyldodecanoyloxy)-3-phosphonooxypropyl] 11-methyldodecanoate (CID 131822456) is [(2R)-2-(11-methyldodecanoyloxy)-3-phosphonooxypropyl] 11-methyldodecanoate.
What is the SMILES notation for [(2R)-2-(11-methyldodecanoyloxy)-3-phosphonooxypropyl] 11-methyldodecanoate?
The canonical SMILES for [(2R)-2-(11-methyldodecanoyloxy)-3-phosphonooxypropyl] 11-methyldodecanoate is CC(C)CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCC(C)C.
What is the InChIKey of [(2R)-2-(11-methyldodecanoyloxy)-3-phosphonooxypropyl] 11-methyldodecanoate?
The InChIKey is YGYDEKKACWUNBW-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H57O8P/c1-25(2)19-15-11-7-5-9-13-17-21-28(30)35-23-27(24-36-38(32,33)34)37-29(31)22-18-14-10-6-8-12-16-20-26(3)4/h25-27H,5-24H2,1-4H3,(H2,32,33,34)/t27-/m1/s1.
What are the key properties of [(2R)-2-(11-methyldodecanoyloxy)-3-phosphonooxypropyl] 11-methyldodecanoate?
[(2R)-2-(11-methyldodecanoyloxy)-3-phosphonooxypropyl] 11-methyldodecanoate has a molecular weight of 564.74 g/mol, XLogP of 7.88, 26 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(11-methyldodecanoyloxy)-3-phosphonooxypropyl] 11-methyldodecanoate is sourced from PubChem (CID 131822456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).