(1-pentadecanoyloxy-3-phosphonooxypropan-2-yl) hexadecanoate

C34H67O8P — CID 75067300

IUPAC(1-pentadecanoyloxy-3-phosphonooxypropan-2-yl) hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C34H67O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(36)42-32(31-41-43(37,38)39)30-40-33(35)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32H,3-31H2,1-2H3,(H2,37,38,39)
InChIKeyUNPVCVLEAVYZII-UHFFFAOYSA-N
MW634.88 g/mol
LogP10.12
Rot. Bonds33

About (1-pentadecanoyloxy-3-phosphonooxypropan-2-yl) hexadecanoate

(1-pentadecanoyloxy-3-phosphonooxypropan-2-yl) hexadecanoate (PubChem CID 75067300) has the molecular formula C34H67O8P and a molecular weight of 634.88 g/mol. Its IUPAC name is (1-pentadecanoyloxy-3-phosphonooxypropan-2-yl) hexadecanoate.

Molecular Properties

Compound Name(1-pentadecanoyloxy-3-phosphonooxypropan-2-yl) hexadecanoate
PubChem CID75067300
Molecular FormulaC34H67O8P
Molecular Weight634.88 g/mol
Exact Mass634.46
IUPAC Name(1-pentadecanoyloxy-3-phosphonooxypropan-2-yl) hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C34H67O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(36)42-32(31-41-43(37,38)39)30-40-33(35)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32H,3-31H2,1-2H3,(H2,37,38,39)
InChIKeyUNPVCVLEAVYZII-UHFFFAOYSA-N
XLogP10.12
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds33
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.88
LogP ≤ 510.12
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-dodecanoyloxy-3-phosphonooxypropan-2-yl) heptadecanoate
CID 75961505
(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

Frequently Asked Questions

What is the IUPAC name of (1-pentadecanoyloxy-3-phosphonooxypropan-2-yl) hexadecanoate?
The IUPAC name of (1-pentadecanoyloxy-3-phosphonooxypropan-2-yl) hexadecanoate (CID 75067300) is (1-pentadecanoyloxy-3-phosphonooxypropan-2-yl) hexadecanoate.
What is the SMILES notation for (1-pentadecanoyloxy-3-phosphonooxypropan-2-yl) hexadecanoate?
The canonical SMILES for (1-pentadecanoyloxy-3-phosphonooxypropan-2-yl) hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)O.
What is the InChIKey of (1-pentadecanoyloxy-3-phosphonooxypropan-2-yl) hexadecanoate?
The InChIKey is UNPVCVLEAVYZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H67O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(36)42-32(31-41-43(37,38)39)30-40-33(35)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32H,3-31H2,1-2H3,(H2,37,38,39).
What are the key properties of (1-pentadecanoyloxy-3-phosphonooxypropan-2-yl) hexadecanoate?
(1-pentadecanoyloxy-3-phosphonooxypropan-2-yl) hexadecanoate has a molecular weight of 634.88 g/mol, XLogP of 10.12, 33 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-pentadecanoyloxy-3-phosphonooxypropan-2-yl) hexadecanoate is sourced from PubChem (CID 75067300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).