sodium butyl [(2R)-2,3-di(hexadecanoyloxy)propyl] phosphate

C39H76NaO8P — CID 46891695

IUPACsodium butyl [(2R)-2,3-di(hexadecanoyloxy)propyl] phosphate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCCCC)OC(=O)CCCCCCCCCCCCCCC.[Na+]
InChIInChI=1S/C39H77O8P.Na/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-38(40)44-35-37(36-46-48(42,43)45-34-9-6-3)47-39(41)33-31-29-27-25-23-21-19-17-15-13-11-8-5-2;/h37H,4-36H2,1-3H3,(H,42,43);/q;+1/p-1/t37-;/m1./s1
InChIKeyCZFXRJUSZGHONR-GKEJWYBXSA-M
MW726.99 g/mol
LogP8.71
Rot. Bonds38

About sodium butyl [(2R)-2,3-di(hexadecanoyloxy)propyl] phosphate

sodium butyl [(2R)-2,3-di(hexadecanoyloxy)propyl] phosphate (PubChem CID 46891695) has the molecular formula C39H76NaO8P and a molecular weight of 726.99 g/mol. Its IUPAC name is sodium butyl [(2R)-2,3-di(hexadecanoyloxy)propyl] phosphate.

Molecular Properties

Compound Namesodium butyl [(2R)-2,3-di(hexadecanoyloxy)propyl] phosphate
PubChem CID46891695
Molecular FormulaC39H76NaO8P
Molecular Weight726.99 g/mol
Exact Mass726.52
IUPAC Namesodium butyl [(2R)-2,3-di(hexadecanoyloxy)propyl] phosphate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCCCC)OC(=O)CCCCCCCCCCCCCCC.[Na+]
InChIInChI=1S/C39H77O8P.Na/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-38(40)44-35-37(36-46-48(42,43)45-34-9-6-3)47-39(41)33-31-29-27-25-23-21-19-17-15-13-11-8-5-2;/h37H,4-36H2,1-3H3,(H,42,43);/q;+1/p-1/t37-;/m1./s1
InChIKeyCZFXRJUSZGHONR-GKEJWYBXSA-M
XLogP8.71
TPSA111.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds38
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.99
LogP ≤ 58.71
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

bis[2,3-di(octanoyloxy)propyl] phosphate
CID 122371168
3-aminopropyl [(2S)-3-hexadecanoyloxy-2-pentadecanoyloxypropyl] phosphate
CID 176746406
2-aminoethyl [(2R)-2,3-di(octadecanoyloxy)propyl] phosphate
CID 101048357
2-azaniumylethyl [(2R)-2,3-di(heptadecanoyloxy)propyl] phosphate
CID 46891874
2-azaniumylethyl [(2S)-2,3-di(octadecanoyloxy)propyl] phosphate
CID 172897708
disodium;[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-oxidophosphoryl]oxy-2-hydroxypropyl] [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate
CID 171920887
magnesium bis(2,3-di(butanoyloxy)propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate)
CID 162785566
2,3-bis(3-aminopropanoyloxy)propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate
CID 167346635
[(2R)-2,3-di(decanoyloxy)propyl] phosphate
CID 86289480
[(2R)-3-heptadecanoyloxy-2-hexadecanoyloxypropyl] phosphate
CID 86583407
(3-hentriacontanoyloxy-2-tritriacontanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 164505658
(2-pentadecanoyloxy-3-tridecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 138248264

Frequently Asked Questions

What is the IUPAC name of sodium butyl [(2R)-2,3-di(hexadecanoyloxy)propyl] phosphate?
The IUPAC name of sodium butyl [(2R)-2,3-di(hexadecanoyloxy)propyl] phosphate (CID 46891695) is sodium butyl [(2R)-2,3-di(hexadecanoyloxy)propyl] phosphate.
What is the SMILES notation for sodium butyl [(2R)-2,3-di(hexadecanoyloxy)propyl] phosphate?
The canonical SMILES for sodium butyl [(2R)-2,3-di(hexadecanoyloxy)propyl] phosphate is CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCCCC)OC(=O)CCCCCCCCCCCCCCC.[Na+].
What is the InChIKey of sodium butyl [(2R)-2,3-di(hexadecanoyloxy)propyl] phosphate?
The InChIKey is CZFXRJUSZGHONR-GKEJWYBXSA-M. The full InChI is InChI=1S/C39H77O8P.Na/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-38(40)44-35-37(36-46-48(42,43)45-34-9-6-3)47-39(41)33-31-29-27-25-23-21-19-17-15-13-11-8-5-2;/h37H,4-36H2,1-3H3,(H,42,43);/q;+1/p-1/t37-;/m1./s1.
What are the key properties of sodium butyl [(2R)-2,3-di(hexadecanoyloxy)propyl] phosphate?
sodium butyl [(2R)-2,3-di(hexadecanoyloxy)propyl] phosphate has a molecular weight of 726.99 g/mol, XLogP of 8.71, 38 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium butyl [(2R)-2,3-di(hexadecanoyloxy)propyl] phosphate is sourced from PubChem (CID 46891695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).