sodium 1-O-ethyl 4-O-methyl (Z)-2-hydroxy-3-tetradecylbut-2-enedioate

C21H38NaO5+ — CID 54723283

IUPACsodium 1-O-ethyl 4-O-methyl (Z)-2-hydroxy-3-tetradecylbut-2-enedioate
SMILESCCCCCCCCCCCCCC/C(C(=O)OC)=C(/O)C(=O)OCC.[Na+]
InChIInChI=1S/C21H38O5.Na/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18(20(23)25-3)19(22)21(24)26-5-2;/h22H,4-17H2,1-3H3;/q;+1/b19-18-;
InChIKeyDSFKKBZGTGJHRO-TVWXOORISA-N
MW393.52 g/mol
LogP2.63
Rot. Bonds16

About sodium 1-O-ethyl 4-O-methyl (Z)-2-hydroxy-3-tetradecylbut-2-enedioate

sodium 1-O-ethyl 4-O-methyl (Z)-2-hydroxy-3-tetradecylbut-2-enedioate (PubChem CID 54723283) has the molecular formula C21H38NaO5+ and a molecular weight of 393.52 g/mol. Its IUPAC name is sodium 1-O-ethyl 4-O-methyl (Z)-2-hydroxy-3-tetradecylbut-2-enedioate.

Molecular Properties

Compound Namesodium 1-O-ethyl 4-O-methyl (Z)-2-hydroxy-3-tetradecylbut-2-enedioate
PubChem CID54723283
Molecular FormulaC21H38NaO5+
Molecular Weight393.52 g/mol
Exact Mass393.26
IUPAC Namesodium 1-O-ethyl 4-O-methyl (Z)-2-hydroxy-3-tetradecylbut-2-enedioate
SMILESCCCCCCCCCCCCCC/C(C(=O)OC)=C(/O)C(=O)OCC.[Na+]
InChIInChI=1S/C21H38O5.Na/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18(20(23)25-3)19(22)21(24)26-5-2;/h22H,4-17H2,1-3H3;/q;+1/b19-18-;
InChIKeyDSFKKBZGTGJHRO-TVWXOORISA-N
XLogP2.63
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 52.63
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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Related Compounds

Ascorbyl Palmitate
CID 54680660
6-O-palmitoylascorbic acid
CID 54676825
Ascorbyl Stearate
CID 54725318
Vitamin C monostearate
CID 54676866
[(2S)-2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] hexadecanoate
CID 54675971
Ascorbyl myristate
CID 54704296
4-Hydroxy-3-octyl-2(5H)-furanone
CID 54692150
Ascorbyl monostearate
CID 54693470
L-Ascorbic acid, monooctadecanoate
CID 98045015
(palmitoyloxy)-L-ascorbic acid
CID 3034676
(2R)-4-hexadecanoyl-3-hydroxy-2-methyl-2H-furan-5-one
CID 54690056
[1-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] hexadecanoate
CID 54676042

Frequently Asked Questions

What is the IUPAC name of sodium 1-O-ethyl 4-O-methyl (Z)-2-hydroxy-3-tetradecylbut-2-enedioate?
The IUPAC name of sodium 1-O-ethyl 4-O-methyl (Z)-2-hydroxy-3-tetradecylbut-2-enedioate (CID 54723283) is sodium 1-O-ethyl 4-O-methyl (Z)-2-hydroxy-3-tetradecylbut-2-enedioate.
What is the SMILES notation for sodium 1-O-ethyl 4-O-methyl (Z)-2-hydroxy-3-tetradecylbut-2-enedioate?
The canonical SMILES for sodium 1-O-ethyl 4-O-methyl (Z)-2-hydroxy-3-tetradecylbut-2-enedioate is CCCCCCCCCCCCCC/C(C(=O)OC)=C(/O)C(=O)OCC.[Na+].
What is the InChIKey of sodium 1-O-ethyl 4-O-methyl (Z)-2-hydroxy-3-tetradecylbut-2-enedioate?
The InChIKey is DSFKKBZGTGJHRO-TVWXOORISA-N. The full InChI is InChI=1S/C21H38O5.Na/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18(20(23)25-3)19(22)21(24)26-5-2;/h22H,4-17H2,1-3H3;/q;+1/b19-18-;.
What are the key properties of sodium 1-O-ethyl 4-O-methyl (Z)-2-hydroxy-3-tetradecylbut-2-enedioate?
sodium 1-O-ethyl 4-O-methyl (Z)-2-hydroxy-3-tetradecylbut-2-enedioate has a molecular weight of 393.52 g/mol, XLogP of 2.63, 16 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)-2-hydroxy-3-tetradecylbut-2-enedioate is sourced from PubChem (CID 54723283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).