(1-dodecanoyloxy-3-phosphonooxypropan-2-yl) heptadecanoate

C32H63O8P — CID 75961505

IUPAC(1-dodecanoyloxy-3-phosphonooxypropan-2-yl) heptadecanoate
SMILESCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C32H63O8P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-32(34)40-30(29-39-41(35,36)37)28-38-31(33)26-24-22-20-18-12-10-8-6-4-2/h30H,3-29H2,1-2H3,(H2,35,36,37)
InChIKeyYGGDERMVNQITHI-UHFFFAOYSA-N
MW606.82 g/mol
LogP9.34
Rot. Bonds31

About (1-dodecanoyloxy-3-phosphonooxypropan-2-yl) heptadecanoate

(1-dodecanoyloxy-3-phosphonooxypropan-2-yl) heptadecanoate (PubChem CID 75961505) has the molecular formula C32H63O8P and a molecular weight of 606.82 g/mol. Its IUPAC name is (1-dodecanoyloxy-3-phosphonooxypropan-2-yl) heptadecanoate.

Molecular Properties

Compound Name(1-dodecanoyloxy-3-phosphonooxypropan-2-yl) heptadecanoate
PubChem CID75961505
Molecular FormulaC32H63O8P
Molecular Weight606.82 g/mol
Exact Mass606.43
IUPAC Name(1-dodecanoyloxy-3-phosphonooxypropan-2-yl) heptadecanoate
SMILESCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C32H63O8P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-32(34)40-30(29-39-41(35,36)37)28-38-31(33)26-24-22-20-18-12-10-8-6-4-2/h30H,3-29H2,1-2H3,(H2,35,36,37)
InChIKeyYGGDERMVNQITHI-UHFFFAOYSA-N
XLogP9.34
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds31
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.82
LogP ≤ 59.34
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-nonanoyloxy-3-phosphonooxypropyl] undecanoate
CID 163410232
[(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] henicosanoate
CID 52929272
(1-pentadecanoyloxy-3-phosphonooxypropan-2-yl) octadecanoate
CID 75962365
(1-phosphonooxy-3-undecanoyloxypropan-2-yl) hexacosanoate
CID 133021246
[(2R)-2-pentadecanoyloxy-3-phosphonooxypropyl] pentadecanoate
CID 52929562
[(2R)-1-phosphonooxy-3-undecanoyloxypropan-2-yl] hexadecanoate
CID 134762849
[(2R)-1-dodecanoyloxy-3-phosphonooxypropan-2-yl] pentacosanoate
CID 134718595
[(2R)-1-phosphonooxy-3-undecanoyloxypropan-2-yl] nonadecanoate
CID 134779489
(1-phosphonooxy-3-tricosanoyloxypropan-2-yl) pentacosanoate
CID 133023123
[(2R)-1-phosphonooxy-3-tetracosanoyloxypropan-2-yl] hexacosanoate
CID 134770592
(1-pentacosanoyloxy-3-phosphonooxypropan-2-yl) hexacosanoate
CID 133023345
(1-phosphonooxy-3-tetradecanoyloxypropan-2-yl) icosanoate
CID 75962374

Frequently Asked Questions

What is the IUPAC name of (1-dodecanoyloxy-3-phosphonooxypropan-2-yl) heptadecanoate?
The IUPAC name of (1-dodecanoyloxy-3-phosphonooxypropan-2-yl) heptadecanoate (CID 75961505) is (1-dodecanoyloxy-3-phosphonooxypropan-2-yl) heptadecanoate.
What is the SMILES notation for (1-dodecanoyloxy-3-phosphonooxypropan-2-yl) heptadecanoate?
The canonical SMILES for (1-dodecanoyloxy-3-phosphonooxypropan-2-yl) heptadecanoate is CCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)O.
What is the InChIKey of (1-dodecanoyloxy-3-phosphonooxypropan-2-yl) heptadecanoate?
The InChIKey is YGGDERMVNQITHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H63O8P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-32(34)40-30(29-39-41(35,36)37)28-38-31(33)26-24-22-20-18-12-10-8-6-4-2/h30H,3-29H2,1-2H3,(H2,35,36,37).
What are the key properties of (1-dodecanoyloxy-3-phosphonooxypropan-2-yl) heptadecanoate?
(1-dodecanoyloxy-3-phosphonooxypropan-2-yl) heptadecanoate has a molecular weight of 606.82 g/mol, XLogP of 9.34, 31 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-dodecanoyloxy-3-phosphonooxypropan-2-yl) heptadecanoate is sourced from PubChem (CID 75961505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).