sodium 2,3-dihydroxypropyl 2,3-di(tetradecanoyloxy)propyl phosphate

C34H66NaO10P — CID 23683491

IUPACsodium 2,3-dihydroxypropyl 2,3-di(tetradecanoyloxy)propyl phosphate
SMILESCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(O)CO)OC(=O)CCCCCCCCCCCCC.[Na+]
InChIInChI=1S/C34H67O10P.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-33(37)41-29-32(30-43-45(39,40)42-28-31(36)27-35)44-34(38)26-24-22-20-18-16-14-12-10-8-6-4-2;/h31-32,35-36H,3-30H2,1-2H3,(H,39,40);/q;+1/p-1
InChIKeyQLNOOKSBAYIHQI-UHFFFAOYSA-M
MW688.86 g/mol
LogP4.70
Rot. Bonds34

About sodium 2,3-dihydroxypropyl 2,3-di(tetradecanoyloxy)propyl phosphate

sodium 2,3-dihydroxypropyl 2,3-di(tetradecanoyloxy)propyl phosphate (PubChem CID 23683491) has the molecular formula C34H66NaO10P and a molecular weight of 688.86 g/mol. Its IUPAC name is sodium 2,3-dihydroxypropyl 2,3-di(tetradecanoyloxy)propyl phosphate.

Molecular Properties

Compound Namesodium 2,3-dihydroxypropyl 2,3-di(tetradecanoyloxy)propyl phosphate
PubChem CID23683491
Molecular FormulaC34H66NaO10P
Molecular Weight688.86 g/mol
Exact Mass688.43
IUPAC Namesodium 2,3-dihydroxypropyl 2,3-di(tetradecanoyloxy)propyl phosphate
SMILESCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(O)CO)OC(=O)CCCCCCCCCCCCC.[Na+]
InChIInChI=1S/C34H67O10P.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-33(37)41-29-32(30-43-45(39,40)42-28-31(36)27-35)44-34(38)26-24-22-20-18-16-14-12-10-8-6-4-2;/h31-32,35-36H,3-30H2,1-2H3,(H,39,40);/q;+1/p-1
InChIKeyQLNOOKSBAYIHQI-UHFFFAOYSA-M
XLogP4.70
TPSA151.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds34
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.86
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

sodium 2,3-di(heptadecanoyloxy)propyl 2,3-dihydroxypropyl phosphate
CID 75228758
[(2S)-2,3-dihydroxypropyl] [(2R)-2-hexadecanoyloxy-3-octadecanoyloxypropyl] phosphate
CID 71296222
disodium;[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-oxidophosphoryl]oxy-2-hydroxypropyl] [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate
CID 171920887
sodium 2,3-dihydroxypropyl [(2R)-2,3-di(octadec-9-enoyloxy)propyl] phosphate
CID 162343472
2,3-dihydroxypropyl 2,3-di(octadecanoyloxy)propyl phosphate;tetrabutylazanium
CID 71528140
disodium;2,3-diacetyloxypropyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate;2,3-dihydroxypropyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate;methane
CID 161188010
2,3-dihydroxypropyl [(2R)-2,3-di(octadec-9-enoyloxy)propyl] phosphate
CID 171156742
[(2S)-2,3-dihydroxypropyl] [(2R)-2-hexadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropyl] phosphate
CID 71296223
sodium 2,3-dihydroxypropyl [(2R)-3-hexadecanoyloxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] phosphate
CID 171042360
bis[2,3-di(octanoyloxy)propyl] phosphate
CID 122371168
2,3-dihydroxypropyl [(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropyl] phosphate
CID 140699960
[1-decanoyloxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] hexacosanoate
CID 133030837

Frequently Asked Questions

What is the IUPAC name of sodium 2,3-dihydroxypropyl 2,3-di(tetradecanoyloxy)propyl phosphate?
The IUPAC name of sodium 2,3-dihydroxypropyl 2,3-di(tetradecanoyloxy)propyl phosphate (CID 23683491) is sodium 2,3-dihydroxypropyl 2,3-di(tetradecanoyloxy)propyl phosphate.
What is the SMILES notation for sodium 2,3-dihydroxypropyl 2,3-di(tetradecanoyloxy)propyl phosphate?
The canonical SMILES for sodium 2,3-dihydroxypropyl 2,3-di(tetradecanoyloxy)propyl phosphate is CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(O)CO)OC(=O)CCCCCCCCCCCCC.[Na+].
What is the InChIKey of sodium 2,3-dihydroxypropyl 2,3-di(tetradecanoyloxy)propyl phosphate?
The InChIKey is QLNOOKSBAYIHQI-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H67O10P.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-33(37)41-29-32(30-43-45(39,40)42-28-31(36)27-35)44-34(38)26-24-22-20-18-16-14-12-10-8-6-4-2;/h31-32,35-36H,3-30H2,1-2H3,(H,39,40);/q;+1/p-1.
What are the key properties of sodium 2,3-dihydroxypropyl 2,3-di(tetradecanoyloxy)propyl phosphate?
sodium 2,3-dihydroxypropyl 2,3-di(tetradecanoyloxy)propyl phosphate has a molecular weight of 688.86 g/mol, XLogP of 4.70, 34 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,3-dihydroxypropyl 2,3-di(tetradecanoyloxy)propyl phosphate is sourced from PubChem (CID 23683491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).