[1-dodecanoyloxy-3-[ethoxy(hydroxy)phosphoryl]oxypropan-2-yl] octadecanoate

C35H69O8P — CID 138158095

IUPAC[1-dodecanoyloxy-3-[ethoxy(hydroxy)phosphoryl]oxypropan-2-yl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)OCC
InChIInChI=1S/C35H69O8P/c1-4-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-35(37)43-33(32-42-44(38,39)41-6-3)31-40-34(36)29-27-25-23-21-14-12-10-8-5-2/h33H,4-32H2,1-3H3,(H,38,39)
InChIKeyGBASDTQVOASJLL-UHFFFAOYSA-N
MW648.90 g/mol
LogP10.78
Rot. Bonds34

About [1-dodecanoyloxy-3-[ethoxy(hydroxy)phosphoryl]oxypropan-2-yl] octadecanoate

[1-dodecanoyloxy-3-[ethoxy(hydroxy)phosphoryl]oxypropan-2-yl] octadecanoate (PubChem CID 138158095) has the molecular formula C35H69O8P and a molecular weight of 648.90 g/mol. Its IUPAC name is [1-dodecanoyloxy-3-[ethoxy(hydroxy)phosphoryl]oxypropan-2-yl] octadecanoate.

Molecular Properties

Compound Name[1-dodecanoyloxy-3-[ethoxy(hydroxy)phosphoryl]oxypropan-2-yl] octadecanoate
PubChem CID138158095
Molecular FormulaC35H69O8P
Molecular Weight648.90 g/mol
Exact Mass648.47
IUPAC Name[1-dodecanoyloxy-3-[ethoxy(hydroxy)phosphoryl]oxypropan-2-yl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)OCC
InChIInChI=1S/C35H69O8P/c1-4-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-35(37)43-33(32-42-44(38,39)41-6-3)31-40-34(36)29-27-25-23-21-14-12-10-8-5-2/h33H,4-32H2,1-3H3,(H,38,39)
InChIKeyGBASDTQVOASJLL-UHFFFAOYSA-N
XLogP10.78
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds34
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.90
LogP ≤ 510.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[ethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] icosanoate
CID 138220907
[1-[ethoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] tricosanoate
CID 138142190
[(2R)-3-[ethoxy(hydroxy)phosphoryl]oxy-2-octanoyloxypropyl] decanoate
CID 167530367
[1-[ethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] tetracosanoate
CID 138266550
[3-[ethoxy(hydroxy)phosphoryl]oxy-2-pentadecanoyloxypropyl] pentadecanoate
CID 138164766
[1-[ethoxy(hydroxy)phosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] icosanoate
CID 138192487
[1-[ethoxy(hydroxy)phosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] nonadecanoate
CID 138197064
[(2R)-1-[ethoxy(hydroxy)phosphoryl]oxy-3-heptanoyloxypropan-2-yl] octanoate
CID 155804232
[1-[ethoxy(hydroxy)phosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] pentacosanoate
CID 138164724
[1-dodecanoyloxy-3-[ethoxy(hydroxy)phosphoryl]oxypropan-2-yl] nonadecanoate
CID 138204495
[1-[ethoxy(hydroxy)phosphoryl]oxy-3-tricosanoyloxypropan-2-yl] tetracosanoate
CID 138117418
[(2R)-3-[ethoxy(hydroxy)phosphoryl]oxy-2-octanoyloxypropyl] decanoate;methane
CID 167530366

Frequently Asked Questions

What is the IUPAC name of [1-dodecanoyloxy-3-[ethoxy(hydroxy)phosphoryl]oxypropan-2-yl] octadecanoate?
The IUPAC name of [1-dodecanoyloxy-3-[ethoxy(hydroxy)phosphoryl]oxypropan-2-yl] octadecanoate (CID 138158095) is [1-dodecanoyloxy-3-[ethoxy(hydroxy)phosphoryl]oxypropan-2-yl] octadecanoate.
What is the SMILES notation for [1-dodecanoyloxy-3-[ethoxy(hydroxy)phosphoryl]oxypropan-2-yl] octadecanoate?
The canonical SMILES for [1-dodecanoyloxy-3-[ethoxy(hydroxy)phosphoryl]oxypropan-2-yl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)OCC.
What is the InChIKey of [1-dodecanoyloxy-3-[ethoxy(hydroxy)phosphoryl]oxypropan-2-yl] octadecanoate?
The InChIKey is GBASDTQVOASJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H69O8P/c1-4-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-35(37)43-33(32-42-44(38,39)41-6-3)31-40-34(36)29-27-25-23-21-14-12-10-8-5-2/h33H,4-32H2,1-3H3,(H,38,39).
What are the key properties of [1-dodecanoyloxy-3-[ethoxy(hydroxy)phosphoryl]oxypropan-2-yl] octadecanoate?
[1-dodecanoyloxy-3-[ethoxy(hydroxy)phosphoryl]oxypropan-2-yl] octadecanoate has a molecular weight of 648.90 g/mol, XLogP of 10.78, 34 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-dodecanoyloxy-3-[ethoxy(hydroxy)phosphoryl]oxypropan-2-yl] octadecanoate is sourced from PubChem (CID 138158095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).