sodium;dodecan-1-ol;octadecanoate

C30H61NaO3 — CID 174506535

IUPACsodium;dodecan-1-ol;octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCO.[Na+]
InChIInChI=1S/C18H36O2.C12H26O.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9-10-11-12-13;/h2-17H2,1H3,(H,19,20);13H,2-12H2,1H3;/q;;+1/p-1
InChIKeyWYALHDQGCTWTPW-UHFFFAOYSA-M
MW492.81 g/mol
LogP5.90
Rot. Bonds26

About sodium;dodecan-1-ol;octadecanoate

sodium;dodecan-1-ol;octadecanoate (PubChem CID 174506535) has the molecular formula C30H61NaO3 and a molecular weight of 492.81 g/mol. Its IUPAC name is sodium;dodecan-1-ol;octadecanoate.

Molecular Properties

Compound Namesodium;dodecan-1-ol;octadecanoate
PubChem CID174506535
Molecular FormulaC30H61NaO3
Molecular Weight492.81 g/mol
Exact Mass492.45
IUPAC Namesodium;dodecan-1-ol;octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCO.[Na+]
InChIInChI=1S/C18H36O2.C12H26O.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9-10-11-12-13;/h2-17H2,1H3,(H,19,20);13H,2-12H2,1H3;/q;;+1/p-1
InChIKeyWYALHDQGCTWTPW-UHFFFAOYSA-M
XLogP5.90
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.81
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sodium;dodecanoate;ethane-1,2-diol
CID 23720166
butan-1-ol;bis(octadecanoate);titanium(2+)
CID 158035093
sodium heptadecanoate
CID 23663632
sodium pentadecanoate
CID 23663638
sodium hentriacontanoate
CID 139987799
sodium;azane;dodecanoate
CID 23690680
sodium;octan-1-ol;acetate
CID 175533805
disodium;hexadecanoate;hydride
CID 175497394
trisodium;octadecanoate;carbonate
CID 162024794
lithium;sodium;bis(octadecanoate)
CID 159275770
potassium;sodium;bis(tetradecanoate)
CID 158769581
sodium;carbane;octanoate
CID 88711912

Frequently Asked Questions

What is the IUPAC name of sodium;dodecan-1-ol;octadecanoate?
The IUPAC name of sodium;dodecan-1-ol;octadecanoate (CID 174506535) is sodium;dodecan-1-ol;octadecanoate.
What is the SMILES notation for sodium;dodecan-1-ol;octadecanoate?
The canonical SMILES for sodium;dodecan-1-ol;octadecanoate is CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCO.[Na+].
What is the InChIKey of sodium;dodecan-1-ol;octadecanoate?
The InChIKey is WYALHDQGCTWTPW-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H36O2.C12H26O.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9-10-11-12-13;/h2-17H2,1H3,(H,19,20);13H,2-12H2,1H3;/q;;+1/p-1.
What are the key properties of sodium;dodecan-1-ol;octadecanoate?
sodium;dodecan-1-ol;octadecanoate has a molecular weight of 492.81 g/mol, XLogP of 5.90, 26 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;dodecan-1-ol;octadecanoate is sourced from PubChem (CID 174506535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).