sodium 1-O-ethyl 4-O-methyl (Z)-3-hexadecyl-2-hydroxybut-2-enedioate

C23H42NaO5+ — CID 54723282

IUPACsodium 1-O-ethyl 4-O-methyl (Z)-3-hexadecyl-2-hydroxybut-2-enedioate
SMILESCCCCCCCCCCCCCCCC/C(C(=O)OC)=C(/O)C(=O)OCC.[Na+]
InChIInChI=1S/C23H42O5.Na/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(22(25)27-3)21(24)23(26)28-5-2;/h24H,4-19H2,1-3H3;/q;+1/b21-20-;
InChIKeyJFGLSKDSBYKTDR-CFRCJOIHSA-N
MW421.57 g/mol
LogP3.41
Rot. Bonds18

About sodium 1-O-ethyl 4-O-methyl (Z)-3-hexadecyl-2-hydroxybut-2-enedioate

sodium 1-O-ethyl 4-O-methyl (Z)-3-hexadecyl-2-hydroxybut-2-enedioate (PubChem CID 54723282) has the molecular formula C23H42NaO5+ and a molecular weight of 421.57 g/mol. Its IUPAC name is sodium 1-O-ethyl 4-O-methyl (Z)-3-hexadecyl-2-hydroxybut-2-enedioate.

Molecular Properties

Compound Namesodium 1-O-ethyl 4-O-methyl (Z)-3-hexadecyl-2-hydroxybut-2-enedioate
PubChem CID54723282
Molecular FormulaC23H42NaO5+
Molecular Weight421.57 g/mol
Exact Mass421.29
IUPAC Namesodium 1-O-ethyl 4-O-methyl (Z)-3-hexadecyl-2-hydroxybut-2-enedioate
SMILESCCCCCCCCCCCCCCCC/C(C(=O)OC)=C(/O)C(=O)OCC.[Na+]
InChIInChI=1S/C23H42O5.Na/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(22(25)27-3)21(24)23(26)28-5-2;/h24H,4-19H2,1-3H3;/q;+1/b21-20-;
InChIKeyJFGLSKDSBYKTDR-CFRCJOIHSA-N
XLogP3.41
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 1-O-ethyl 4-O-methyl (Z)-3-hexadecyl-2-hydroxybut-2-enedioate?
The IUPAC name of sodium 1-O-ethyl 4-O-methyl (Z)-3-hexadecyl-2-hydroxybut-2-enedioate (CID 54723282) is sodium 1-O-ethyl 4-O-methyl (Z)-3-hexadecyl-2-hydroxybut-2-enedioate.
What is the SMILES notation for sodium 1-O-ethyl 4-O-methyl (Z)-3-hexadecyl-2-hydroxybut-2-enedioate?
The canonical SMILES for sodium 1-O-ethyl 4-O-methyl (Z)-3-hexadecyl-2-hydroxybut-2-enedioate is CCCCCCCCCCCCCCCC/C(C(=O)OC)=C(/O)C(=O)OCC.[Na+].
What is the InChIKey of sodium 1-O-ethyl 4-O-methyl (Z)-3-hexadecyl-2-hydroxybut-2-enedioate?
The InChIKey is JFGLSKDSBYKTDR-CFRCJOIHSA-N. The full InChI is InChI=1S/C23H42O5.Na/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(22(25)27-3)21(24)23(26)28-5-2;/h24H,4-19H2,1-3H3;/q;+1/b21-20-;.
What are the key properties of sodium 1-O-ethyl 4-O-methyl (Z)-3-hexadecyl-2-hydroxybut-2-enedioate?
sodium 1-O-ethyl 4-O-methyl (Z)-3-hexadecyl-2-hydroxybut-2-enedioate has a molecular weight of 421.57 g/mol, XLogP of 3.41, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-O-ethyl 4-O-methyl (Z)-3-hexadecyl-2-hydroxybut-2-enedioate is sourced from PubChem (CID 54723282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).