sodium;acetyl chloride;(E)-3-ethoxy-3-oxoprop-1-en-1-olate;ethyl (Z)-3-acetyloxyprop-2-enoate;ethyl (E)-3-acetyloxyprop-2-enoate

C21H30ClNaO12 — CID 159501323

IUPACsodium;acetyl chloride;(E)-3-ethoxy-3-oxoprop-1-en-1-olate;ethyl (Z)-3-acetyloxyprop-2-enoate;ethyl (E)-3-acetyloxyprop-2-enoate
SMILESCC(=O)Cl.CCOC(=O)/C=C/OC(C)=O.CCOC(=O)/C=C/[O-].CCOC(=O)/C=C\OC(C)=O.[Na+]
InChIInChI=1S/2C7H10O4.C5H8O3.C2H3ClO.Na/c2*1-3-10-7(9)4-5-11-6(2)8;1-2-8-5(7)3-4-6;1-2(3)4;/h2*4-5H,3H2,1-2H3;3-4,6H,2H2,1H3;1H3;/q;;;;+1/p-1/b5-4+;5-4-;4-3+;;
InChIKeyLZKMEPACVLXIGP-DVHLCJDPSA-M
MW532.90 g/mol
LogP-1.55
Rot. Bonds8

About sodium;acetyl chloride;(E)-3-ethoxy-3-oxoprop-1-en-1-olate;ethyl (Z)-3-acetyloxyprop-2-enoate;ethyl (E)-3-acetyloxyprop-2-enoate

sodium;acetyl chloride;(E)-3-ethoxy-3-oxoprop-1-en-1-olate;ethyl (Z)-3-acetyloxyprop-2-enoate;ethyl (E)-3-acetyloxyprop-2-enoate (PubChem CID 159501323) has the molecular formula C21H30ClNaO12 and a molecular weight of 532.90 g/mol. Its IUPAC name is sodium;acetyl chloride;(E)-3-ethoxy-3-oxoprop-1-en-1-olate;ethyl (Z)-3-acetyloxyprop-2-enoate;ethyl (E)-3-acetyloxyprop-2-enoate.

Molecular Properties

Compound Namesodium;acetyl chloride;(E)-3-ethoxy-3-oxoprop-1-en-1-olate;ethyl (Z)-3-acetyloxyprop-2-enoate;ethyl (E)-3-acetyloxyprop-2-enoate
PubChem CID159501323
Molecular FormulaC21H30ClNaO12
Molecular Weight532.90 g/mol
Exact Mass532.13
IUPAC Namesodium;acetyl chloride;(E)-3-ethoxy-3-oxoprop-1-en-1-olate;ethyl (Z)-3-acetyloxyprop-2-enoate;ethyl (E)-3-acetyloxyprop-2-enoate
SMILESCC(=O)Cl.CCOC(=O)/C=C/OC(C)=O.CCOC(=O)/C=C/[O-].CCOC(=O)/C=C\OC(C)=O.[Na+]
InChIInChI=1S/2C7H10O4.C5H8O3.C2H3ClO.Na/c2*1-3-10-7(9)4-5-11-6(2)8;1-2-8-5(7)3-4-6;1-2(3)4;/h2*4-5H,3H2,1-2H3;3-4,6H,2H2,1H3;1H3;/q;;;;+1/p-1/b5-4+;5-4-;4-3+;;
InChIKeyLZKMEPACVLXIGP-DVHLCJDPSA-M
XLogP-1.55
TPSA171.63 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.90
LogP ≤ 5-1.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

sodium (E)-3-ethoxy-3-oxoprop-1-en-1-olate
CID 23663474
sodium 3-ethoxy-3-oxoprop-1-en-1-olate
CID 23678224
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
calcium (E)-4-ethoxy-4-oxobut-2-enoate
CID 22568505
cadmium;(Z)-4-ethoxy-4-oxobut-2-enoate
CID 175407856
sodium (E)-4-ethoxy-4-oxobut-2-enoic acid
CID 20838311
(3-ethoxy-3-oxoprop-1-enyl) morpholine-4-carboxylate
CID 144930125
ethyl (Z)-4-amino-4-oxobut-2-enoate
CID 87434500
diethyl (2E,5E)-4-oxohepta-2,5-dienedioate
CID 10922203
ethanol;ethenyl acetate;(Z)-4-ethoxy-4-oxobut-2-enoic acid
CID 88688200
ethyl 4-chlorobut-2-enoate
CID 71354151

Frequently Asked Questions

What is the IUPAC name of sodium;acetyl chloride;(E)-3-ethoxy-3-oxoprop-1-en-1-olate;ethyl (Z)-3-acetyloxyprop-2-enoate;ethyl (E)-3-acetyloxyprop-2-enoate?
The IUPAC name of sodium;acetyl chloride;(E)-3-ethoxy-3-oxoprop-1-en-1-olate;ethyl (Z)-3-acetyloxyprop-2-enoate;ethyl (E)-3-acetyloxyprop-2-enoate (CID 159501323) is sodium;acetyl chloride;(E)-3-ethoxy-3-oxoprop-1-en-1-olate;ethyl (Z)-3-acetyloxyprop-2-enoate;ethyl (E)-3-acetyloxyprop-2-enoate.
What is the SMILES notation for sodium;acetyl chloride;(E)-3-ethoxy-3-oxoprop-1-en-1-olate;ethyl (Z)-3-acetyloxyprop-2-enoate;ethyl (E)-3-acetyloxyprop-2-enoate?
The canonical SMILES for sodium;acetyl chloride;(E)-3-ethoxy-3-oxoprop-1-en-1-olate;ethyl (Z)-3-acetyloxyprop-2-enoate;ethyl (E)-3-acetyloxyprop-2-enoate is CC(=O)Cl.CCOC(=O)/C=C/OC(C)=O.CCOC(=O)/C=C/[O-].CCOC(=O)/C=C\OC(C)=O.[Na+].
What is the InChIKey of sodium;acetyl chloride;(E)-3-ethoxy-3-oxoprop-1-en-1-olate;ethyl (Z)-3-acetyloxyprop-2-enoate;ethyl (E)-3-acetyloxyprop-2-enoate?
The InChIKey is LZKMEPACVLXIGP-DVHLCJDPSA-M. The full InChI is InChI=1S/2C7H10O4.C5H8O3.C2H3ClO.Na/c2*1-3-10-7(9)4-5-11-6(2)8;1-2-8-5(7)3-4-6;1-2(3)4;/h2*4-5H,3H2,1-2H3;3-4,6H,2H2,1H3;1H3;/q;;;;+1/p-1/b5-4+;5-4-;4-3+;;.
What are the key properties of sodium;acetyl chloride;(E)-3-ethoxy-3-oxoprop-1-en-1-olate;ethyl (Z)-3-acetyloxyprop-2-enoate;ethyl (E)-3-acetyloxyprop-2-enoate?
sodium;acetyl chloride;(E)-3-ethoxy-3-oxoprop-1-en-1-olate;ethyl (Z)-3-acetyloxyprop-2-enoate;ethyl (E)-3-acetyloxyprop-2-enoate has a molecular weight of 532.90 g/mol, XLogP of -1.55, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;acetyl chloride;(E)-3-ethoxy-3-oxoprop-1-en-1-olate;ethyl (Z)-3-acetyloxyprop-2-enoate;ethyl (E)-3-acetyloxyprop-2-enoate is sourced from PubChem (CID 159501323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).