sodium;ethane-1,2-diol;octadecanoic acid;chloride

C20H42ClNaO4 — CID 158559580

IUPACsodium;ethane-1,2-diol;octadecanoic acid;chloride
SMILESCCCCCCCCCCCCCCCCCC(=O)O.OCCO.[Cl-].[Na+]
InChIInChI=1S/C18H36O2.C2H6O2.ClH.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;3-1-2-4;;/h2-17H2,1H3,(H,19,20);3-4H,1-2H2;1H;/q;;;+1/p-1
InChIKeyFAYADDPGLKRZBU-UHFFFAOYSA-M
MW405.00 g/mol
LogP-0.69
Rot. Bonds17

About sodium;ethane-1,2-diol;octadecanoic acid;chloride

sodium;ethane-1,2-diol;octadecanoic acid;chloride (PubChem CID 158559580) has the molecular formula C20H42ClNaO4 and a molecular weight of 405.00 g/mol. Its IUPAC name is sodium;ethane-1,2-diol;octadecanoic acid;chloride.

Molecular Properties

Compound Namesodium;ethane-1,2-diol;octadecanoic acid;chloride
PubChem CID158559580
Molecular FormulaC20H42ClNaO4
Molecular Weight405.00 g/mol
Exact Mass404.27
IUPAC Namesodium;ethane-1,2-diol;octadecanoic acid;chloride
SMILESCCCCCCCCCCCCCCCCCC(=O)O.OCCO.[Cl-].[Na+]
InChIInChI=1S/C18H36O2.C2H6O2.ClH.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;3-1-2-4;;/h2-17H2,1H3,(H,19,20);3-4H,1-2H2;1H;/q;;;+1/p-1
InChIKeyFAYADDPGLKRZBU-UHFFFAOYSA-M
XLogP-0.69
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.00
LogP ≤ 5-0.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze sodium;ethane-1,2-diol;octadecanoic acid;chloride 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

butanedioic acid;decanoic acid;ethane-1,2-diol
CID 174941977
ethane-1,2-diol;ethene;octadecanoic acid
CID 157089161
dodecane-1,12-diol;dodecanoic acid
CID 87364102
dodecanoic acid;hexadecan-1-ol;octadecane
CID 175592035
heptanoic acid;bis(octadecan-1-ol);octanoic acid
CID 175488622
18-hydroxyoctadecanoic acid;octadecanoic acid
CID 87989364
sodium;decanoic acid;hydride;tetradecanoic acid
CID 173314479
disodium;hydride;icosanoic acid
CID 175560905
sodium;dodecanoic acid;hydride
CID 173060618
disodium;hydride;tetradecanoic acid
CID 175149200
sodium;carbanide;tetradecanoic acid
CID 160620546
bis(decanoic acid);bis(octanoic acid)
CID 160578094

Frequently Asked Questions

What is the IUPAC name of sodium;ethane-1,2-diol;octadecanoic acid;chloride?
The IUPAC name of sodium;ethane-1,2-diol;octadecanoic acid;chloride (CID 158559580) is sodium;ethane-1,2-diol;octadecanoic acid;chloride.
What is the SMILES notation for sodium;ethane-1,2-diol;octadecanoic acid;chloride?
The canonical SMILES for sodium;ethane-1,2-diol;octadecanoic acid;chloride is CCCCCCCCCCCCCCCCCC(=O)O.OCCO.[Cl-].[Na+].
What is the InChIKey of sodium;ethane-1,2-diol;octadecanoic acid;chloride?
The InChIKey is FAYADDPGLKRZBU-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H36O2.C2H6O2.ClH.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;3-1-2-4;;/h2-17H2,1H3,(H,19,20);3-4H,1-2H2;1H;/q;;;+1/p-1.
What are the key properties of sodium;ethane-1,2-diol;octadecanoic acid;chloride?
sodium;ethane-1,2-diol;octadecanoic acid;chloride has a molecular weight of 405.00 g/mol, XLogP of -0.69, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;ethane-1,2-diol;octadecanoic acid;chloride is sourced from PubChem (CID 158559580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).