sodium (E)-2-[2-[2-(2-hydroxyethoxy)ethoxy]-2-oxoethyl]tetradec-4-enoate

C20H35NaO6 — CID 23679912

IUPACsodium (E)-2-[2-[2-(2-hydroxyethoxy)ethoxy]-2-oxoethyl]tetradec-4-enoate
SMILESCCCCCCCCC/C=C/CC(CC(=O)OCCOCCO)C(=O)[O-].[Na+]
InChIInChI=1S/C20H36O6.Na/c1-2-3-4-5-6-7-8-9-10-11-12-18(20(23)24)17-19(22)26-16-15-25-14-13-21;/h10-11,18,21H,2-9,12-17H2,1H3,(H,23,24);/q;+1/p-1/b11-10+;
InChIKeyZMCXYXSAVYLOQY-ASTDGNLGSA-M
MW394.48 g/mol
LogP-0.61
Rot. Bonds18

About sodium (E)-2-[2-[2-(2-hydroxyethoxy)ethoxy]-2-oxoethyl]tetradec-4-enoate

sodium (E)-2-[2-[2-(2-hydroxyethoxy)ethoxy]-2-oxoethyl]tetradec-4-enoate (PubChem CID 23679912) has the molecular formula C20H35NaO6 and a molecular weight of 394.48 g/mol. Its IUPAC name is sodium (E)-2-[2-[2-(2-hydroxyethoxy)ethoxy]-2-oxoethyl]tetradec-4-enoate.

Molecular Properties

Compound Namesodium (E)-2-[2-[2-(2-hydroxyethoxy)ethoxy]-2-oxoethyl]tetradec-4-enoate
PubChem CID23679912
Molecular FormulaC20H35NaO6
Molecular Weight394.48 g/mol
Exact Mass394.23
IUPAC Namesodium (E)-2-[2-[2-(2-hydroxyethoxy)ethoxy]-2-oxoethyl]tetradec-4-enoate
SMILESCCCCCCCCC/C=C/CC(CC(=O)OCCOCCO)C(=O)[O-].[Na+]
InChIInChI=1S/C20H36O6.Na/c1-2-3-4-5-6-7-8-9-10-11-12-18(20(23)24)17-19(22)26-16-15-25-14-13-21;/h10-11,18,21H,2-9,12-17H2,1H3,(H,23,24);/q;+1/p-1/b11-10+;
InChIKeyZMCXYXSAVYLOQY-ASTDGNLGSA-M
XLogP-0.61
TPSA95.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(E)-3-carboxyhenicos-5-enoyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxoethyl]icos-4-enoic acid
CID 118316992
2-[2-(2-hydroxyethoxy)ethoxy]ethyl (E)-octadec-9-enoate
CID 22179243
dipotassium;2-[(E)-tetradec-2-enyl]butanedioate
CID 6453440
dipotassium;2-oct-2-enylbutanedioate
CID 138395843
2-(2-hydroxyethoxy)ethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
CID 140796459
(E)-2-(2-butoxy-2-oxoethyl)dec-4-enoic acid
CID 87830763
2-(2-cyclohexyloxy-2-oxoethyl)icos-4-enoate
CID 139597490
2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-octadec-9-enoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 170920421
2-[2-(2-octadec-9-enoxyethoxy)ethoxy]ethanol
CID 85060270
tris(octadec-9-enyl) propane-1,2,3-tricarboxylate
CID 57200988
acetic acid;2-[2-[2-[2-(2-octadec-9-enoxyethoxy)ethoxy]ethoxy]ethoxy]ethanol
CID 71341370
2-[2-(2-hydroxyethoxy)ethoxy]ethyl (Z)-11-nonoxyundec-8-enoate;(Z)-11-nonoxyundec-8-enoic acid
CID 159397818

Frequently Asked Questions

What is the IUPAC name of sodium (E)-2-[2-[2-(2-hydroxyethoxy)ethoxy]-2-oxoethyl]tetradec-4-enoate?
The IUPAC name of sodium (E)-2-[2-[2-(2-hydroxyethoxy)ethoxy]-2-oxoethyl]tetradec-4-enoate (CID 23679912) is sodium (E)-2-[2-[2-(2-hydroxyethoxy)ethoxy]-2-oxoethyl]tetradec-4-enoate.
What is the SMILES notation for sodium (E)-2-[2-[2-(2-hydroxyethoxy)ethoxy]-2-oxoethyl]tetradec-4-enoate?
The canonical SMILES for sodium (E)-2-[2-[2-(2-hydroxyethoxy)ethoxy]-2-oxoethyl]tetradec-4-enoate is CCCCCCCCC/C=C/CC(CC(=O)OCCOCCO)C(=O)[O-].[Na+].
What is the InChIKey of sodium (E)-2-[2-[2-(2-hydroxyethoxy)ethoxy]-2-oxoethyl]tetradec-4-enoate?
The InChIKey is ZMCXYXSAVYLOQY-ASTDGNLGSA-M. The full InChI is InChI=1S/C20H36O6.Na/c1-2-3-4-5-6-7-8-9-10-11-12-18(20(23)24)17-19(22)26-16-15-25-14-13-21;/h10-11,18,21H,2-9,12-17H2,1H3,(H,23,24);/q;+1/p-1/b11-10+;.
What are the key properties of sodium (E)-2-[2-[2-(2-hydroxyethoxy)ethoxy]-2-oxoethyl]tetradec-4-enoate?
sodium (E)-2-[2-[2-(2-hydroxyethoxy)ethoxy]-2-oxoethyl]tetradec-4-enoate has a molecular weight of 394.48 g/mol, XLogP of -0.61, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-2-[2-[2-(2-hydroxyethoxy)ethoxy]-2-oxoethyl]tetradec-4-enoate is sourced from PubChem (CID 23679912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).