(3-dimethoxyphosphoryloxy-2-heptadecanoyloxypropyl) octadecanoate

C40H79O8P — CID 158292375

IUPAC(3-dimethoxyphosphoryloxy-2-heptadecanoyloxypropyl) octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OC)OC)OC(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C40H79O8P/c1-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-39(41)46-36-38(37-47-49(43,44-3)45-4)48-40(42)35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-2/h38H,5-37H2,1-4H3
InChIKeyGLMYYGMKVBASSP-UHFFFAOYSA-N
MW719.04 g/mol
LogP12.99
Rot. Bonds39

About (3-dimethoxyphosphoryloxy-2-heptadecanoyloxypropyl) octadecanoate

(3-dimethoxyphosphoryloxy-2-heptadecanoyloxypropyl) octadecanoate (PubChem CID 158292375) has the molecular formula C40H79O8P and a molecular weight of 719.04 g/mol. Its IUPAC name is (3-dimethoxyphosphoryloxy-2-heptadecanoyloxypropyl) octadecanoate.

Molecular Properties

Compound Name(3-dimethoxyphosphoryloxy-2-heptadecanoyloxypropyl) octadecanoate
PubChem CID158292375
Molecular FormulaC40H79O8P
Molecular Weight719.04 g/mol
Exact Mass718.55
IUPAC Name(3-dimethoxyphosphoryloxy-2-heptadecanoyloxypropyl) octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OC)OC)OC(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C40H79O8P/c1-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-39(41)46-36-38(37-47-49(43,44-3)45-4)48-40(42)35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-2/h38H,5-37H2,1-4H3
InChIKeyGLMYYGMKVBASSP-UHFFFAOYSA-N
XLogP12.99
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds39
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.04
LogP ≤ 512.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

[1-[hydroxy(methoxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] hexacosanoate
CID 138264912
[1-[hydroxy(methoxy)phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] docosanoate
CID 138293233
[1-docosanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] heptacosanoate
CID 138206831
[(2R)-3-[methoxy(propoxy)phosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate
CID 158590041
2-[2,3-di(octadecanoyloxy)propoxy-methoxyphosphoryl]oxyethyl-trimethylazanium
CID 123521812
[(2R)-3-[2-(dimethylamino)ethoxy-methoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 89261482
[(2R)-3-phosphonooxy-2-undecanoyloxypropyl] dodecanoate
CID 134783924
(1-pentadecanoyloxy-3-phosphonooxypropan-2-yl) nonadecanoate
CID 75962363
[(2R)-1-decanoyloxy-3-phosphonooxypropan-2-yl] tricosanoate
CID 134777125
(1-octadecanoyloxy-3-phosphonooxypropan-2-yl) heptacosanoate
CID 138224232
(1-dodecanoyloxy-3-phosphonooxypropan-2-yl) heptadecanoate
CID 75961505
(1-pentadecanoyloxy-3-phosphonooxypropan-2-yl) octadecanoate
CID 75962365

Frequently Asked Questions

What is the IUPAC name of (3-dimethoxyphosphoryloxy-2-heptadecanoyloxypropyl) octadecanoate?
The IUPAC name of (3-dimethoxyphosphoryloxy-2-heptadecanoyloxypropyl) octadecanoate (CID 158292375) is (3-dimethoxyphosphoryloxy-2-heptadecanoyloxypropyl) octadecanoate.
What is the SMILES notation for (3-dimethoxyphosphoryloxy-2-heptadecanoyloxypropyl) octadecanoate?
The canonical SMILES for (3-dimethoxyphosphoryloxy-2-heptadecanoyloxypropyl) octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OC)OC)OC(=O)CCCCCCCCCCCCCCCC.
What is the InChIKey of (3-dimethoxyphosphoryloxy-2-heptadecanoyloxypropyl) octadecanoate?
The InChIKey is GLMYYGMKVBASSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H79O8P/c1-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-39(41)46-36-38(37-47-49(43,44-3)45-4)48-40(42)35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-2/h38H,5-37H2,1-4H3.
What are the key properties of (3-dimethoxyphosphoryloxy-2-heptadecanoyloxypropyl) octadecanoate?
(3-dimethoxyphosphoryloxy-2-heptadecanoyloxypropyl) octadecanoate has a molecular weight of 719.04 g/mol, XLogP of 12.99, 39 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-dimethoxyphosphoryloxy-2-heptadecanoyloxypropyl) octadecanoate is sourced from PubChem (CID 158292375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).