2-[2,3-di(dodecanoyloxy)propoxy-hydroxyphosphoryl]oxy-3-hydroxypropanoic acid

C30H57O11P — CID 175574593

IUPAC2-[2,3-di(dodecanoyloxy)propoxy-hydroxyphosphoryl]oxy-3-hydroxypropanoic acid
SMILESCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC(CO)C(=O)O)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C30H57O11P/c1-3-5-7-9-11-13-15-17-19-21-28(32)38-24-26(25-39-42(36,37)41-27(23-31)30(34)35)40-29(33)22-20-18-16-14-12-10-8-6-4-2/h26-27,31H,3-25H2,1-2H3,(H,34,35)(H,36,37)
InChIKeySCAREFJQZJMGIX-UHFFFAOYSA-N
MW624.75 g/mol
LogP6.86
Rot. Bonds30

About 2-[2,3-di(dodecanoyloxy)propoxy-hydroxyphosphoryl]oxy-3-hydroxypropanoic acid

2-[2,3-di(dodecanoyloxy)propoxy-hydroxyphosphoryl]oxy-3-hydroxypropanoic acid (PubChem CID 175574593) has the molecular formula C30H57O11P and a molecular weight of 624.75 g/mol. Its IUPAC name is 2-[2,3-di(dodecanoyloxy)propoxy-hydroxyphosphoryl]oxy-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[2,3-di(dodecanoyloxy)propoxy-hydroxyphosphoryl]oxy-3-hydroxypropanoic acid
PubChem CID175574593
Molecular FormulaC30H57O11P
Molecular Weight624.75 g/mol
Exact Mass624.36
IUPAC Name2-[2,3-di(dodecanoyloxy)propoxy-hydroxyphosphoryl]oxy-3-hydroxypropanoic acid
SMILESCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC(CO)C(=O)O)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C30H57O11P/c1-3-5-7-9-11-13-15-17-19-21-28(32)38-24-26(25-39-42(36,37)41-27(23-31)30(34)35)40-29(33)22-20-18-16-14-12-10-8-6-4-2/h26-27,31H,3-25H2,1-2H3,(H,34,35)(H,36,37)
InChIKeySCAREFJQZJMGIX-UHFFFAOYSA-N
XLogP6.86
TPSA165.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds30
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.75
LogP ≤ 56.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-(3-hydroxy-2-tetradecanoyloxypropoxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] docosanoate
CID 138165502
[1-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] icosanoate
CID 138212550
[1-dodecanoyloxy-3-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxypropan-2-yl] octadecanoate
CID 138245698
[3-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] icosanoate
CID 138286003
[1-hexadecanoyloxy-3-[(2-hexadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxypropan-2-yl] docosanoate
CID 138305717
[3-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] icosanoate
CID 138204596
[1-[(3-dodecanoyloxy-2-hexadecanoyloxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexadecanoate
CID 138151127
[1-dodecanoyloxy-3-[(2-hexadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxypropan-2-yl] docosanoate
CID 138217374
[1-dodecanoyloxy-3-[(2-hexadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxypropan-2-yl] icosanoate
CID 138257877
azane;[(2R)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 131871038
[(2R)-3-[hydroxy(hydroxymethoxy)phosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate
CID 71771285
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-undecanoyloxypropan-2-yl] heptacosanoate
CID 138147755

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-di(dodecanoyloxy)propoxy-hydroxyphosphoryl]oxy-3-hydroxypropanoic acid?
The IUPAC name of 2-[2,3-di(dodecanoyloxy)propoxy-hydroxyphosphoryl]oxy-3-hydroxypropanoic acid (CID 175574593) is 2-[2,3-di(dodecanoyloxy)propoxy-hydroxyphosphoryl]oxy-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[2,3-di(dodecanoyloxy)propoxy-hydroxyphosphoryl]oxy-3-hydroxypropanoic acid?
The canonical SMILES for 2-[2,3-di(dodecanoyloxy)propoxy-hydroxyphosphoryl]oxy-3-hydroxypropanoic acid is CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC(CO)C(=O)O)OC(=O)CCCCCCCCCCC.
What is the InChIKey of 2-[2,3-di(dodecanoyloxy)propoxy-hydroxyphosphoryl]oxy-3-hydroxypropanoic acid?
The InChIKey is SCAREFJQZJMGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H57O11P/c1-3-5-7-9-11-13-15-17-19-21-28(32)38-24-26(25-39-42(36,37)41-27(23-31)30(34)35)40-29(33)22-20-18-16-14-12-10-8-6-4-2/h26-27,31H,3-25H2,1-2H3,(H,34,35)(H,36,37).
What are the key properties of 2-[2,3-di(dodecanoyloxy)propoxy-hydroxyphosphoryl]oxy-3-hydroxypropanoic acid?
2-[2,3-di(dodecanoyloxy)propoxy-hydroxyphosphoryl]oxy-3-hydroxypropanoic acid has a molecular weight of 624.75 g/mol, XLogP of 6.86, 30 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-di(dodecanoyloxy)propoxy-hydroxyphosphoryl]oxy-3-hydroxypropanoic acid is sourced from PubChem (CID 175574593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).