[(2R)-1-(11-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 14-methylpentadecanoate

C32H63O8P — CID 131822459

IUPAC[(2R)-1-(11-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 14-methylpentadecanoate
SMILESCC(C)CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC(C)C)COP(=O)(O)O
InChIInChI=1S/C32H63O8P/c1-28(2)22-18-14-10-7-5-6-8-12-17-21-25-32(34)40-30(27-39-41(35,36)37)26-38-31(33)24-20-16-13-9-11-15-19-23-29(3)4/h28-30H,5-27H2,1-4H3,(H2,35,36,37)/t30-/m1/s1
InChIKeyPRZNGNINFBHGJH-SSEXGKCCSA-N
MW606.82 g/mol
LogP9.05
Rot. Bonds29

About [(2R)-1-(11-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 14-methylpentadecanoate

[(2R)-1-(11-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 14-methylpentadecanoate (PubChem CID 131822459) has the molecular formula C32H63O8P and a molecular weight of 606.82 g/mol. Its IUPAC name is [(2R)-1-(11-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 14-methylpentadecanoate.

Molecular Properties

Compound Name[(2R)-1-(11-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 14-methylpentadecanoate
PubChem CID131822459
Molecular FormulaC32H63O8P
Molecular Weight606.82 g/mol
Exact Mass606.43
IUPAC Name[(2R)-1-(11-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 14-methylpentadecanoate
SMILESCC(C)CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC(C)C)COP(=O)(O)O
InChIInChI=1S/C32H63O8P/c1-28(2)22-18-14-10-7-5-6-8-12-17-21-25-32(34)40-30(27-39-41(35,36)37)26-38-31(33)24-20-16-13-9-11-15-19-23-29(3)4/h28-30H,5-27H2,1-4H3,(H2,35,36,37)/t30-/m1/s1
InChIKeyPRZNGNINFBHGJH-SSEXGKCCSA-N
XLogP9.05
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.82
LogP ≤ 59.05
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)-2-(11-methyldodecanoyloxy)-3-phosphonooxypropyl] 11-methyldodecanoate
CID 131822456
[(2R)-1-(17-methyloctadecanoyloxy)-3-phosphonooxypropan-2-yl] henicosanoate
CID 131822477
[(2R)-2-octadecanoyloxy-3-phosphonooxypropyl] 20-methylhenicosanoate
CID 131822553
[(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] 22-methyltricosanoate
CID 131822582
[(2R)-1-(20-methylhenicosanoyloxy)-3-phosphonooxypropan-2-yl] docosanoate
CID 131822557
[(2R)-1-octanoyloxy-3-phosphonooxypropan-2-yl] 17-methyloctadecanoate
CID 131822348
[(2R)-2-(17-methyloctadecanoyloxy)-3-phosphonooxypropyl] icosanoate
CID 131822297
[(2R)-2-(16-methylheptadecanoyloxy)-3-phosphonooxypropyl] 18-methylicosanoate
CID 131822395
[(2R)-2-(19-methylicosanoyloxy)-3-phosphonooxypropyl] 18-methylicosanoate
CID 131822398
[(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 16-methylheptadecanoate
CID 131822365
[(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 15-methylhexadecanoate
CID 131822364
[(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 18-methylnonadecanoate
CID 131822367

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(11-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 14-methylpentadecanoate?
The IUPAC name of [(2R)-1-(11-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 14-methylpentadecanoate (CID 131822459) is [(2R)-1-(11-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 14-methylpentadecanoate.
What is the SMILES notation for [(2R)-1-(11-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 14-methylpentadecanoate?
The canonical SMILES for [(2R)-1-(11-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 14-methylpentadecanoate is CC(C)CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC(C)C)COP(=O)(O)O.
What is the InChIKey of [(2R)-1-(11-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 14-methylpentadecanoate?
The InChIKey is PRZNGNINFBHGJH-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H63O8P/c1-28(2)22-18-14-10-7-5-6-8-12-17-21-25-32(34)40-30(27-39-41(35,36)37)26-38-31(33)24-20-16-13-9-11-15-19-23-29(3)4/h28-30H,5-27H2,1-4H3,(H2,35,36,37)/t30-/m1/s1.
What are the key properties of [(2R)-1-(11-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 14-methylpentadecanoate?
[(2R)-1-(11-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 14-methylpentadecanoate has a molecular weight of 606.82 g/mol, XLogP of 9.05, 29 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(11-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 14-methylpentadecanoate is sourced from PubChem (CID 131822459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).