sodium [3-hexadecanoyloxy-2-[(E)-octadec-9-enoyl]oxypropyl] hydrogen phosphate

C37H70NaO8P — CID 167994139

IUPACsodium [3-hexadecanoyloxy-2-[(E)-octadec-9-enoyl]oxypropyl] hydrogen phosphate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])O.[Na+]
InChIInChI=1S/C37H71O8P.Na/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(39)45-35(34-44-46(40,41)42)33-43-36(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2;/h17-18,35H,3-16,19-34H2,1-2H3,(H2,40,41,42);/q;+1/p-1/b18-17+;
InChIKeyPPYXMAJBOKWTQX-ZAGWXBKKSA-M
MW696.92 g/mol
LogP7.44
Rot. Bonds35

About sodium [3-hexadecanoyloxy-2-[(E)-octadec-9-enoyl]oxypropyl] hydrogen phosphate

sodium [3-hexadecanoyloxy-2-[(E)-octadec-9-enoyl]oxypropyl] hydrogen phosphate (PubChem CID 167994139) has the molecular formula C37H70NaO8P and a molecular weight of 696.92 g/mol. Its IUPAC name is sodium [3-hexadecanoyloxy-2-[(E)-octadec-9-enoyl]oxypropyl] hydrogen phosphate.

Molecular Properties

Compound Namesodium [3-hexadecanoyloxy-2-[(E)-octadec-9-enoyl]oxypropyl] hydrogen phosphate
PubChem CID167994139
Molecular FormulaC37H70NaO8P
Molecular Weight696.92 g/mol
Exact Mass696.47
IUPAC Namesodium [3-hexadecanoyloxy-2-[(E)-octadec-9-enoyl]oxypropyl] hydrogen phosphate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])O.[Na+]
InChIInChI=1S/C37H71O8P.Na/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(39)45-35(34-44-46(40,41)42)33-43-36(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2;/h17-18,35H,3-16,19-34H2,1-2H3,(H2,40,41,42);/q;+1/p-1/b18-17+;
InChIKeyPPYXMAJBOKWTQX-ZAGWXBKKSA-M
XLogP7.44
TPSA122.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds35
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.92
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze sodium [3-hexadecanoyloxy-2-[(E)-octadec-9-enoyl]oxypropyl] hydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium [(2R)-3-hexadecanoyloxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] hydrogen phosphate
CID 171703634
azanium [(2R)-3-heptadecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] hydrogen phosphate
CID 5283524
[(2R)-3-[(Z)-octadec-9-enoyl]oxy-2-tetradecanoyloxypropyl] phosphate
CID 71627247
azanium [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] [(2S)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] phosphate
CID 159642655
[(2R)-3-[[(2S)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 118698109
[(2R)-1-phosphonooxy-3-tetradecanoyloxypropan-2-yl] (E)-octadec-9-enoate
CID 134740038
[(2R)-2-[(E)-octadec-9-enoyl]oxy-3-phosphonooxypropyl] icosanoate
CID 134723861
[(2R)-2-[(E)-heptadec-9-enoyl]oxy-3-phosphonooxypropyl] docosanoate
CID 134748378
(1-phosphonooxy-3-tridecanoyloxypropan-2-yl) (Z)-tetracos-13-enoate
CID 138305064
(1-phosphonooxy-3-tridecanoyloxypropan-2-yl) (Z)-hexadec-9-enoate
CID 138217962
[(2R)-1-[(E)-octadec-11-enoyl]oxy-3-phosphonooxypropan-2-yl] (E)-octadec-9-enoate
CID 134738136
[(2R)-1-[(Z)-nonadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] docosanoate
CID 52929097

Frequently Asked Questions

What is the IUPAC name of sodium [3-hexadecanoyloxy-2-[(E)-octadec-9-enoyl]oxypropyl] hydrogen phosphate?
The IUPAC name of sodium [3-hexadecanoyloxy-2-[(E)-octadec-9-enoyl]oxypropyl] hydrogen phosphate (CID 167994139) is sodium [3-hexadecanoyloxy-2-[(E)-octadec-9-enoyl]oxypropyl] hydrogen phosphate.
What is the SMILES notation for sodium [3-hexadecanoyloxy-2-[(E)-octadec-9-enoyl]oxypropyl] hydrogen phosphate?
The canonical SMILES for sodium [3-hexadecanoyloxy-2-[(E)-octadec-9-enoyl]oxypropyl] hydrogen phosphate is CCCCCCCC/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])O.[Na+].
What is the InChIKey of sodium [3-hexadecanoyloxy-2-[(E)-octadec-9-enoyl]oxypropyl] hydrogen phosphate?
The InChIKey is PPYXMAJBOKWTQX-ZAGWXBKKSA-M. The full InChI is InChI=1S/C37H71O8P.Na/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(39)45-35(34-44-46(40,41)42)33-43-36(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2;/h17-18,35H,3-16,19-34H2,1-2H3,(H2,40,41,42);/q;+1/p-1/b18-17+;.
What are the key properties of sodium [3-hexadecanoyloxy-2-[(E)-octadec-9-enoyl]oxypropyl] hydrogen phosphate?
sodium [3-hexadecanoyloxy-2-[(E)-octadec-9-enoyl]oxypropyl] hydrogen phosphate has a molecular weight of 696.92 g/mol, XLogP of 7.44, 35 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [3-hexadecanoyloxy-2-[(E)-octadec-9-enoyl]oxypropyl] hydrogen phosphate is sourced from PubChem (CID 167994139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).