[(2R)-1-octanoyloxy-3-phosphonooxypropan-2-yl] 17-methyloctadecanoate

C30H59O8P — CID 131822348

IUPAC[(2R)-1-octanoyloxy-3-phosphonooxypropan-2-yl] 17-methyloctadecanoate
SMILESCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C30H59O8P/c1-4-5-6-16-20-23-29(31)36-25-28(26-37-39(33,34)35)38-30(32)24-21-18-15-13-11-9-7-8-10-12-14-17-19-22-27(2)3/h27-28H,4-26H2,1-3H3,(H2,33,34,35)/t28-/m1/s1
InChIKeyBAFUAHRHZYQIEG-MUUNZHRXSA-N
MW578.77 g/mol
LogP8.42
Rot. Bonds28

About [(2R)-1-octanoyloxy-3-phosphonooxypropan-2-yl] 17-methyloctadecanoate

[(2R)-1-octanoyloxy-3-phosphonooxypropan-2-yl] 17-methyloctadecanoate (PubChem CID 131822348) has the molecular formula C30H59O8P and a molecular weight of 578.77 g/mol. Its IUPAC name is [(2R)-1-octanoyloxy-3-phosphonooxypropan-2-yl] 17-methyloctadecanoate.

Molecular Properties

Compound Name[(2R)-1-octanoyloxy-3-phosphonooxypropan-2-yl] 17-methyloctadecanoate
PubChem CID131822348
Molecular FormulaC30H59O8P
Molecular Weight578.77 g/mol
Exact Mass578.39
IUPAC Name[(2R)-1-octanoyloxy-3-phosphonooxypropan-2-yl] 17-methyloctadecanoate
SMILESCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C30H59O8P/c1-4-5-6-16-20-23-29(31)36-25-28(26-37-39(33,34)35)38-30(32)24-21-18-15-13-11-9-7-8-10-12-14-17-19-22-27(2)3/h27-28H,4-26H2,1-3H3,(H2,33,34,35)/t28-/m1/s1
InChIKeyBAFUAHRHZYQIEG-MUUNZHRXSA-N
XLogP8.42
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.77
LogP ≤ 58.42
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-(20-methylhenicosanoyloxy)-3-phosphonooxypropan-2-yl] docosanoate
CID 131822557
[(2R)-2-octadecanoyloxy-3-phosphonooxypropyl] 20-methylhenicosanoate
CID 131822553
[(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] 22-methyltricosanoate
CID 131822582
[(2R)-2-(17-methyloctadecanoyloxy)-3-phosphonooxypropyl] icosanoate
CID 131822297
[(2R)-1-(17-methyloctadecanoyloxy)-3-phosphonooxypropan-2-yl] henicosanoate
CID 131822477
[(2R)-2-(11-methyldodecanoyloxy)-3-phosphonooxypropyl] 11-methyldodecanoate
CID 131822456
[(2R)-1-(11-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 14-methylpentadecanoate
CID 131822459
[(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] (10R)-10-methyloctadecanoate
CID 71737821
(1-octadecanoyloxy-3-phosphonooxypropan-2-yl) icosanoate
CID 75962409
[(2R)-1-decanoyloxy-3-phosphonooxypropan-2-yl] henicosanoate
CID 131821861
[(2S)-2-nonanoyloxy-3-phosphonooxypropyl] nonanoate
CID 155801611
[(2R)-3-phosphonooxy-2-undecanoyloxypropyl] dodecanoate
CID 134783924

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-octanoyloxy-3-phosphonooxypropan-2-yl] 17-methyloctadecanoate?
The IUPAC name of [(2R)-1-octanoyloxy-3-phosphonooxypropan-2-yl] 17-methyloctadecanoate (CID 131822348) is [(2R)-1-octanoyloxy-3-phosphonooxypropan-2-yl] 17-methyloctadecanoate.
What is the SMILES notation for [(2R)-1-octanoyloxy-3-phosphonooxypropan-2-yl] 17-methyloctadecanoate?
The canonical SMILES for [(2R)-1-octanoyloxy-3-phosphonooxypropan-2-yl] 17-methyloctadecanoate is CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of [(2R)-1-octanoyloxy-3-phosphonooxypropan-2-yl] 17-methyloctadecanoate?
The InChIKey is BAFUAHRHZYQIEG-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H59O8P/c1-4-5-6-16-20-23-29(31)36-25-28(26-37-39(33,34)35)38-30(32)24-21-18-15-13-11-9-7-8-10-12-14-17-19-22-27(2)3/h27-28H,4-26H2,1-3H3,(H2,33,34,35)/t28-/m1/s1.
What are the key properties of [(2R)-1-octanoyloxy-3-phosphonooxypropan-2-yl] 17-methyloctadecanoate?
[(2R)-1-octanoyloxy-3-phosphonooxypropan-2-yl] 17-methyloctadecanoate has a molecular weight of 578.77 g/mol, XLogP of 8.42, 28 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-octanoyloxy-3-phosphonooxypropan-2-yl] 17-methyloctadecanoate is sourced from PubChem (CID 131822348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).