bis[2,3-di(octanoyloxy)propyl] phosphate

C38H70O12P- — CID 122371168

IUPACbis[2,3-di(octanoyloxy)propyl] phosphate
SMILESCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC)OC(=O)CCCCCCC
InChIInChI=1S/C38H71O12P/c1-5-9-13-17-21-25-35(39)45-29-33(49-37(41)27-23-19-15-11-7-3)31-47-51(43,44)48-32-34(50-38(42)28-24-20-16-12-8-4)30-46-36(40)26-22-18-14-10-6-2/h33-34H,5-32H2,1-4H3,(H,43,44)/p-1
InChIKeyQPISZKLECGXTFC-UHFFFAOYSA-M
MW749.94 g/mol
LogP8.84
Rot. Bonds36

About bis[2,3-di(octanoyloxy)propyl] phosphate

bis[2,3-di(octanoyloxy)propyl] phosphate (PubChem CID 122371168) has the molecular formula C38H70O12P- and a molecular weight of 749.94 g/mol. Its IUPAC name is bis[2,3-di(octanoyloxy)propyl] phosphate.

Molecular Properties

Compound Namebis[2,3-di(octanoyloxy)propyl] phosphate
PubChem CID122371168
Molecular FormulaC38H70O12P-
Molecular Weight749.94 g/mol
Exact Mass749.46
IUPAC Namebis[2,3-di(octanoyloxy)propyl] phosphate
SMILESCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC)OC(=O)CCCCCCC
InChIInChI=1S/C38H71O12P/c1-5-9-13-17-21-25-35(39)45-29-33(49-37(41)27-23-19-15-11-7-3)31-47-51(43,44)48-32-34(50-38(42)28-24-20-16-12-8-4)30-46-36(40)26-22-18-14-10-6-2/h33-34H,5-32H2,1-4H3,(H,43,44)/p-1
InChIKeyQPISZKLECGXTFC-UHFFFAOYSA-M
XLogP8.84
TPSA163.79 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds36
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500749.94
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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
disodium;[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-oxidophosphoryl]oxy-2-hydroxypropyl] [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate
CID 171920887
sodium butyl [(2R)-2,3-di(hexadecanoyloxy)propyl] phosphate
CID 46891695
2-aminoethyl [(2R)-2,3-di(octadecanoyloxy)propyl] phosphate
CID 101048357
[(2R)-2,3-di(decanoyloxy)propyl] phosphate
CID 86289480
[(2R)-3-heptadecanoyloxy-2-hexadecanoyloxypropyl] phosphate
CID 86583407
[(2S)-2,3-dihydroxypropyl] [(2R)-2-hexadecanoyloxy-3-octadecanoyloxypropyl] phosphate
CID 71296222
azanium [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] [(2S)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] phosphate
CID 159642655
calcium bis(2,3-bis(3-methylbutanoyloxy)propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate)
CID 162453555
2-azaniumylethyl [(2R)-2,3-di(heptadecanoyloxy)propyl] phosphate
CID 46891874
3-aminopropyl [(2S)-3-hexadecanoyloxy-2-pentadecanoyloxypropyl] phosphate
CID 176746406

Frequently Asked Questions

What is the IUPAC name of bis[2,3-di(octanoyloxy)propyl] phosphate?
The IUPAC name of bis[2,3-di(octanoyloxy)propyl] phosphate (CID 122371168) is bis[2,3-di(octanoyloxy)propyl] phosphate.
What is the SMILES notation for bis[2,3-di(octanoyloxy)propyl] phosphate?
The canonical SMILES for bis[2,3-di(octanoyloxy)propyl] phosphate is CCCCCCCC(=O)OCC(COP(=O)([O-])OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC)OC(=O)CCCCCCC.
What is the InChIKey of bis[2,3-di(octanoyloxy)propyl] phosphate?
The InChIKey is QPISZKLECGXTFC-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H71O12P/c1-5-9-13-17-21-25-35(39)45-29-33(49-37(41)27-23-19-15-11-7-3)31-47-51(43,44)48-32-34(50-38(42)28-24-20-16-12-8-4)30-46-36(40)26-22-18-14-10-6-2/h33-34H,5-32H2,1-4H3,(H,43,44)/p-1.
What are the key properties of bis[2,3-di(octanoyloxy)propyl] phosphate?
bis[2,3-di(octanoyloxy)propyl] phosphate has a molecular weight of 749.94 g/mol, XLogP of 8.84, 36 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2,3-di(octanoyloxy)propyl] phosphate is sourced from PubChem (CID 122371168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).