sodium;ethanol;hydride;(E)-2-octadecylbut-2-enedioic acid

C24H47NaO5 — CID 174786608

IUPACsodium;ethanol;hydride;(E)-2-octadecylbut-2-enedioic acid
SMILESCCCCCCCCCCCCCCCCCC/C(=C\C(=O)O)C(=O)O.CCO.[H-].[Na+]
InChIInChI=1S/C22H40O4.C2H6O.Na.H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22(25)26)19-21(23)24;1-2-3;;/h19H,2-18H2,1H3,(H,23,24)(H,25,26);3H,2H2,1H3;;/q;;+1;-1/b20-19+;;;
InChIKeyVZFRUDNJUSMEQG-HVARVCSCSA-N
MW438.63 g/mol
LogP3.85
Rot. Bonds19

About sodium;ethanol;hydride;(E)-2-octadecylbut-2-enedioic acid

sodium;ethanol;hydride;(E)-2-octadecylbut-2-enedioic acid (PubChem CID 174786608) has the molecular formula C24H47NaO5 and a molecular weight of 438.63 g/mol. Its IUPAC name is sodium;ethanol;hydride;(E)-2-octadecylbut-2-enedioic acid.

Molecular Properties

Compound Namesodium;ethanol;hydride;(E)-2-octadecylbut-2-enedioic acid
PubChem CID174786608
Molecular FormulaC24H47NaO5
Molecular Weight438.63 g/mol
Exact Mass438.33
IUPAC Namesodium;ethanol;hydride;(E)-2-octadecylbut-2-enedioic acid
SMILESCCCCCCCCCCCCCCCCCC/C(=C\C(=O)O)C(=O)O.CCO.[H-].[Na+]
InChIInChI=1S/C22H40O4.C2H6O.Na.H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22(25)26)19-21(23)24;1-2-3;;/h19H,2-18H2,1H3,(H,23,24)(H,25,26);3H,2H2,1H3;;/q;;+1;-1/b20-19+;;;
InChIKeyVZFRUDNJUSMEQG-HVARVCSCSA-N
XLogP3.85
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.63
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

sodium;(Z)-2-hexadecylbut-2-enedioic acid;hydride
CID 173462321
(Z)-2-decylbut-2-enedioic acid
CID 18386424
sodium;hydride;(E)-2-octadecylbut-2-enedioic acid;sulfuric acid
CID 174945087
CID 173220131
CID 173220131
(Z)-2-butylbut-2-enedioic acid;hydrate
CID 174840725
(E)-3-acetyltridec-2-enoic acid
CID 87707693
(Z)-3-sulfanylcarbonylpentadec-2-enoic acid
CID 141134587
(2Z)-2-ethylideneicosanoic acid
CID 130276561
(Z)-3-(dimethylcarbamoyl)non-2-enoic acid
CID 139703597
(E)-3-heptylundec-2-enoic acid
CID 176810825
(2Z)-2-(hydroxymethylidene)heptanoic acid
CID 23213326
(E)-2-octadecanoylbut-2-enedioic acid
CID 87703911

Frequently Asked Questions

What is the IUPAC name of sodium;ethanol;hydride;(E)-2-octadecylbut-2-enedioic acid?
The IUPAC name of sodium;ethanol;hydride;(E)-2-octadecylbut-2-enedioic acid (CID 174786608) is sodium;ethanol;hydride;(E)-2-octadecylbut-2-enedioic acid.
What is the SMILES notation for sodium;ethanol;hydride;(E)-2-octadecylbut-2-enedioic acid?
The canonical SMILES for sodium;ethanol;hydride;(E)-2-octadecylbut-2-enedioic acid is CCCCCCCCCCCCCCCCCC/C(=C\C(=O)O)C(=O)O.CCO.[H-].[Na+].
What is the InChIKey of sodium;ethanol;hydride;(E)-2-octadecylbut-2-enedioic acid?
The InChIKey is VZFRUDNJUSMEQG-HVARVCSCSA-N. The full InChI is InChI=1S/C22H40O4.C2H6O.Na.H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22(25)26)19-21(23)24;1-2-3;;/h19H,2-18H2,1H3,(H,23,24)(H,25,26);3H,2H2,1H3;;/q;;+1;-1/b20-19+;;;.
What are the key properties of sodium;ethanol;hydride;(E)-2-octadecylbut-2-enedioic acid?
sodium;ethanol;hydride;(E)-2-octadecylbut-2-enedioic acid has a molecular weight of 438.63 g/mol, XLogP of 3.85, 19 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;ethanol;hydride;(E)-2-octadecylbut-2-enedioic acid is sourced from PubChem (CID 174786608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).