sodium;(Z)-2-hexadecylbut-2-enedioic acid;hydride

C20H37NaO4 — CID 173462321

IUPACsodium;(Z)-2-hexadecylbut-2-enedioic acid;hydride
SMILESCCCCCCCCCCCCCCCC/C(=C/C(=O)O)C(=O)O.[H-].[Na+]
InChIInChI=1S/C20H36O4.Na.H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20(23)24)17-19(21)22;;/h17H,2-16H2,1H3,(H,21,22)(H,23,24);;/q;+1;-1/b18-17-;;
InChIKeyOBNLFEPPPNEVOY-NSGFTINJSA-N
MW364.50 g/mol
LogP3.07
Rot. Bonds17

About sodium;(Z)-2-hexadecylbut-2-enedioic acid;hydride

sodium;(Z)-2-hexadecylbut-2-enedioic acid;hydride (PubChem CID 173462321) has the molecular formula C20H37NaO4 and a molecular weight of 364.50 g/mol. Its IUPAC name is sodium;(Z)-2-hexadecylbut-2-enedioic acid;hydride.

Molecular Properties

Compound Namesodium;(Z)-2-hexadecylbut-2-enedioic acid;hydride
PubChem CID173462321
Molecular FormulaC20H37NaO4
Molecular Weight364.50 g/mol
Exact Mass364.26
IUPAC Namesodium;(Z)-2-hexadecylbut-2-enedioic acid;hydride
SMILESCCCCCCCCCCCCCCCC/C(=C/C(=O)O)C(=O)O.[H-].[Na+]
InChIInChI=1S/C20H36O4.Na.H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20(23)24)17-19(21)22;;/h17H,2-16H2,1H3,(H,21,22)(H,23,24);;/q;+1;-1/b18-17-;;
InChIKeyOBNLFEPPPNEVOY-NSGFTINJSA-N
XLogP3.07
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.50
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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;ethanol;hydride;(E)-2-octadecylbut-2-enedioic acid
CID 174786608
(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;(Z)-2-hexadecylbut-2-enedioic acid;hydride?
The IUPAC name of sodium;(Z)-2-hexadecylbut-2-enedioic acid;hydride (CID 173462321) is sodium;(Z)-2-hexadecylbut-2-enedioic acid;hydride.
What is the SMILES notation for sodium;(Z)-2-hexadecylbut-2-enedioic acid;hydride?
The canonical SMILES for sodium;(Z)-2-hexadecylbut-2-enedioic acid;hydride is CCCCCCCCCCCCCCCC/C(=C/C(=O)O)C(=O)O.[H-].[Na+].
What is the InChIKey of sodium;(Z)-2-hexadecylbut-2-enedioic acid;hydride?
The InChIKey is OBNLFEPPPNEVOY-NSGFTINJSA-N. The full InChI is InChI=1S/C20H36O4.Na.H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20(23)24)17-19(21)22;;/h17H,2-16H2,1H3,(H,21,22)(H,23,24);;/q;+1;-1/b18-17-;;.
What are the key properties of sodium;(Z)-2-hexadecylbut-2-enedioic acid;hydride?
sodium;(Z)-2-hexadecylbut-2-enedioic acid;hydride has a molecular weight of 364.50 g/mol, XLogP of 3.07, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(Z)-2-hexadecylbut-2-enedioic acid;hydride is sourced from PubChem (CID 173462321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).