sodium 2-[2-[(Z)-octadec-9-enoyl]oxypropanoyloxy]propanoate

C24H41NaO6 — CID 23684574

IUPACsodium 2-[2-[(Z)-octadec-9-enoyl]oxypropanoyloxy]propanoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(C)C(=O)OC(C)C(=O)[O-].[Na+]
InChIInChI=1S/C24H42O6.Na/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)29-21(3)24(28)30-20(2)23(26)27;/h11-12,20-21H,4-10,13-19H2,1-3H3,(H,26,27);/q;+1/p-1/b12-11-;
InChIKeyLJXQVMLSQZESSP-AFEZEDKISA-M
MW448.58 g/mol
LogP1.64
Rot. Bonds19

About sodium 2-[2-[(Z)-octadec-9-enoyl]oxypropanoyloxy]propanoate

sodium 2-[2-[(Z)-octadec-9-enoyl]oxypropanoyloxy]propanoate (PubChem CID 23684574) has the molecular formula C24H41NaO6 and a molecular weight of 448.58 g/mol. Its IUPAC name is sodium 2-[2-[(Z)-octadec-9-enoyl]oxypropanoyloxy]propanoate.

Molecular Properties

Compound Namesodium 2-[2-[(Z)-octadec-9-enoyl]oxypropanoyloxy]propanoate
PubChem CID23684574
Molecular FormulaC24H41NaO6
Molecular Weight448.58 g/mol
Exact Mass448.28
IUPAC Namesodium 2-[2-[(Z)-octadec-9-enoyl]oxypropanoyloxy]propanoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(C)C(=O)OC(C)C(=O)[O-].[Na+]
InChIInChI=1S/C24H42O6.Na/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)29-21(3)24(28)30-20(2)23(26)27;/h11-12,20-21H,4-10,13-19H2,1-3H3,(H,26,27);/q;+1/p-1/b12-11-;
InChIKeyLJXQVMLSQZESSP-AFEZEDKISA-M
XLogP1.64
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.58
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze sodium 2-[2-[(Z)-octadec-9-enoyl]oxypropanoyloxy]propanoate 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

(1-methoxy-1-oxopropan-2-yl) (Z)-docos-13-enoate
CID 174959223
2-[(Z)-icos-11-enoyl]oxypropanoic acid
CID 138300369
propan-2-yl (Z)-tetradec-6-enoate
CID 139925977
propan-2-yl (Z)-dodec-6-enoate
CID 91750689
[1-[1-(2-hydroxypropoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] octadecanoate
CID 54208603
butan-2-yl (Z)-octadec-9-enoate
CID 12739678
3-methylbutan-2-yl (Z)-octadec-9-enoate
CID 58096461
(1-butoxy-1-oxopropan-2-yl) tetradecanoate
CID 91553783
propan-2-yl (E)-dodec-5-enoate
CID 91750680
1-hexadecanoyloxypropan-2-yl octadec-9-enoate
CID 75075362
2-[(E)-octadec-9-enoyl]oxypropyl (E)-octadec-9-enoate
CID 14692903
1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 141440294

Frequently Asked Questions

What is the IUPAC name of sodium 2-[2-[(Z)-octadec-9-enoyl]oxypropanoyloxy]propanoate?
The IUPAC name of sodium 2-[2-[(Z)-octadec-9-enoyl]oxypropanoyloxy]propanoate (CID 23684574) is sodium 2-[2-[(Z)-octadec-9-enoyl]oxypropanoyloxy]propanoate.
What is the SMILES notation for sodium 2-[2-[(Z)-octadec-9-enoyl]oxypropanoyloxy]propanoate?
The canonical SMILES for sodium 2-[2-[(Z)-octadec-9-enoyl]oxypropanoyloxy]propanoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC(C)C(=O)OC(C)C(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[2-[(Z)-octadec-9-enoyl]oxypropanoyloxy]propanoate?
The InChIKey is LJXQVMLSQZESSP-AFEZEDKISA-M. The full InChI is InChI=1S/C24H42O6.Na/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)29-21(3)24(28)30-20(2)23(26)27;/h11-12,20-21H,4-10,13-19H2,1-3H3,(H,26,27);/q;+1/p-1/b12-11-;.
What are the key properties of sodium 2-[2-[(Z)-octadec-9-enoyl]oxypropanoyloxy]propanoate?
sodium 2-[2-[(Z)-octadec-9-enoyl]oxypropanoyloxy]propanoate has a molecular weight of 448.58 g/mol, XLogP of 1.64, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[2-[(Z)-octadec-9-enoyl]oxypropanoyloxy]propanoate is sourced from PubChem (CID 23684574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).