sodium;tridecanoate;tri(tridecanoyloxy)methyl tridecanoate

C66H125NaO10 — CID 169102476

IUPACsodium;tridecanoate;tri(tridecanoyloxy)methyl tridecanoate
SMILESCCCCCCCCCCCCC(=O)OC(OC(=O)CCCCCCCCCCCC)(OC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC.CCCCCCCCCCCCC(=O)[O-].[Na+]
InChIInChI=1S/C53H100O8.C13H26O2.Na/c1-5-9-13-17-21-25-29-33-37-41-45-49(54)58-53(59-50(55)46-42-38-34-30-26-22-18-14-10-6-2,60-51(56)47-43-39-35-31-27-23-19-15-11-7-3)61-52(57)48-44-40-36-32-28-24-20-16-12-8-4;1-2-3-4-5-6-7-8-9-10-11-12-13(14)15;/h5-48H2,1-4H3;2-12H2,1H3,(H,14,15);/q;;+1/p-1
InChIKeyINNXLONCRQYJLZ-UHFFFAOYSA-M
MW1101.71 g/mol
LogP17.07
Rot. Bonds59

About sodium;tridecanoate;tri(tridecanoyloxy)methyl tridecanoate

sodium;tridecanoate;tri(tridecanoyloxy)methyl tridecanoate (PubChem CID 169102476) has the molecular formula C66H125NaO10 and a molecular weight of 1101.71 g/mol. Its IUPAC name is sodium;tridecanoate;tri(tridecanoyloxy)methyl tridecanoate.

Molecular Properties

Compound Namesodium;tridecanoate;tri(tridecanoyloxy)methyl tridecanoate
PubChem CID169102476
Molecular FormulaC66H125NaO10
Molecular Weight1101.71 g/mol
Exact Mass1100.92
IUPAC Namesodium;tridecanoate;tri(tridecanoyloxy)methyl tridecanoate
SMILESCCCCCCCCCCCCC(=O)OC(OC(=O)CCCCCCCCCCCC)(OC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC.CCCCCCCCCCCCC(=O)[O-].[Na+]
InChIInChI=1S/C53H100O8.C13H26O2.Na/c1-5-9-13-17-21-25-29-33-37-41-45-49(54)58-53(59-50(55)46-42-38-34-30-26-22-18-14-10-6-2,60-51(56)47-43-39-35-31-27-23-19-15-11-7-3)61-52(57)48-44-40-36-32-28-24-20-16-12-8-4;1-2-3-4-5-6-7-8-9-10-11-12-13(14)15;/h5-48H2,1-4H3;2-12H2,1H3,(H,14,15);/q;;+1/p-1
InChIKeyINNXLONCRQYJLZ-UHFFFAOYSA-M
XLogP17.07
TPSA145.33 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds59
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001101.71
LogP ≤ 517.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

sodium pentadecanoate
CID 23663638
sodium heptadecanoate
CID 23663632
sodium hentriacontanoate
CID 139987799
sodium;azane;dodecanoate
CID 23690680
sodium;carbane;octanoate
CID 88711912
lithium;sodium;bis(octadecanoate)
CID 159275770
trisodium;octadecanoate;carbonate
CID 162024794
disodium;hexadecanoate;hydride
CID 175497394
potassium;sodium;bis(tetradecanoate)
CID 158769581
CID 23623890
CID 23623890
octadecanoate
CID 3033836
bis(octadecanoate);platinum(2+)
CID 87233709

Frequently Asked Questions

What is the IUPAC name of sodium;tridecanoate;tri(tridecanoyloxy)methyl tridecanoate?
The IUPAC name of sodium;tridecanoate;tri(tridecanoyloxy)methyl tridecanoate (CID 169102476) is sodium;tridecanoate;tri(tridecanoyloxy)methyl tridecanoate.
What is the SMILES notation for sodium;tridecanoate;tri(tridecanoyloxy)methyl tridecanoate?
The canonical SMILES for sodium;tridecanoate;tri(tridecanoyloxy)methyl tridecanoate is CCCCCCCCCCCCC(=O)OC(OC(=O)CCCCCCCCCCCC)(OC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC.CCCCCCCCCCCCC(=O)[O-].[Na+].
What is the InChIKey of sodium;tridecanoate;tri(tridecanoyloxy)methyl tridecanoate?
The InChIKey is INNXLONCRQYJLZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C53H100O8.C13H26O2.Na/c1-5-9-13-17-21-25-29-33-37-41-45-49(54)58-53(59-50(55)46-42-38-34-30-26-22-18-14-10-6-2,60-51(56)47-43-39-35-31-27-23-19-15-11-7-3)61-52(57)48-44-40-36-32-28-24-20-16-12-8-4;1-2-3-4-5-6-7-8-9-10-11-12-13(14)15;/h5-48H2,1-4H3;2-12H2,1H3,(H,14,15);/q;;+1/p-1.
What are the key properties of sodium;tridecanoate;tri(tridecanoyloxy)methyl tridecanoate?
sodium;tridecanoate;tri(tridecanoyloxy)methyl tridecanoate has a molecular weight of 1101.71 g/mol, XLogP of 17.07, 59 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;tridecanoate;tri(tridecanoyloxy)methyl tridecanoate is sourced from PubChem (CID 169102476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).