sodium (E)-1-ethoxy-2-ethoxycarbonylbut-1-en-1-olate

C9H15NaO4 — CID 134883988

IUPACsodium (E)-1-ethoxy-2-ethoxycarbonylbut-1-en-1-olate
SMILESCCOC(=O)/C(CC)=C(\[O-])OCC.[Na+]
InChIInChI=1S/C9H16O4.Na/c1-4-7(8(10)12-5-2)9(11)13-6-3;/h10H,4-6H2,1-3H3;/q;+1/p-1/b8-7+;
InChIKeyFDINYDXRBRJDSO-USRGLUTNSA-M
MW210.20 g/mol
LogP-2.43
Rot. Bonds5

About sodium (E)-1-ethoxy-2-ethoxycarbonylbut-1-en-1-olate

sodium (E)-1-ethoxy-2-ethoxycarbonylbut-1-en-1-olate (PubChem CID 134883988) has the molecular formula C9H15NaO4 and a molecular weight of 210.20 g/mol. Its IUPAC name is sodium (E)-1-ethoxy-2-ethoxycarbonylbut-1-en-1-olate.

Molecular Properties

Compound Namesodium (E)-1-ethoxy-2-ethoxycarbonylbut-1-en-1-olate
PubChem CID134883988
Molecular FormulaC9H15NaO4
Molecular Weight210.20 g/mol
Exact Mass210.09
IUPAC Namesodium (E)-1-ethoxy-2-ethoxycarbonylbut-1-en-1-olate
SMILESCCOC(=O)/C(CC)=C(\[O-])OCC.[Na+]
InChIInChI=1S/C9H16O4.Na/c1-4-7(8(10)12-5-2)9(11)13-6-3;/h10H,4-6H2,1-3H3;/q;+1/p-1/b8-7+;
InChIKeyFDINYDXRBRJDSO-USRGLUTNSA-M
XLogP-2.43
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.20
LogP ≤ 5-2.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 13026810
CID 13026810
(E)-1,3-diethoxy-2-methyl-3-oxoprop-1-en-1-olate
CID 13026811
Diethyl 2-sodio-2-methylmalonate
CID 23691603
sodium (E)-1,3-diethoxy-2-methyl-3-oxoprop-1-en-1-olate
CID 23692578
sodium (1E)-1-ethoxy-2-ethoxycarbonyl-6-methylhepta-1,4,5-trien-1-olate
CID 134963436
(Z)-1,3-diethoxy-2-methyl-3-oxoprop-1-en-1-olate
CID 135040527
sodium (Z)-1-methoxy-2-methoxycarbonylhex-1-en-4-yn-1-olate
CID 135078897
Ethyltrimethylsilyl dipropylmalonate
CID 5366513
Ethyl 3-butoxy-3-ethoxy-2-methylprop-2-enoate
CID 57265889
CID 57809450
CID 57809450
Ethyl 5-methoxycarbonyloxy-2,3-dihydrofuran-4-carboxylate
CID 124150644
ethyl (Z)-3-butoxy-3-ethoxy-2-methylprop-2-enoate
CID 140362750

Frequently Asked Questions

What is the IUPAC name of sodium (E)-1-ethoxy-2-ethoxycarbonylbut-1-en-1-olate?
The IUPAC name of sodium (E)-1-ethoxy-2-ethoxycarbonylbut-1-en-1-olate (CID 134883988) is sodium (E)-1-ethoxy-2-ethoxycarbonylbut-1-en-1-olate.
What is the SMILES notation for sodium (E)-1-ethoxy-2-ethoxycarbonylbut-1-en-1-olate?
The canonical SMILES for sodium (E)-1-ethoxy-2-ethoxycarbonylbut-1-en-1-olate is CCOC(=O)/C(CC)=C(\[O-])OCC.[Na+].
What is the InChIKey of sodium (E)-1-ethoxy-2-ethoxycarbonylbut-1-en-1-olate?
The InChIKey is FDINYDXRBRJDSO-USRGLUTNSA-M. The full InChI is InChI=1S/C9H16O4.Na/c1-4-7(8(10)12-5-2)9(11)13-6-3;/h10H,4-6H2,1-3H3;/q;+1/p-1/b8-7+;.
What are the key properties of sodium (E)-1-ethoxy-2-ethoxycarbonylbut-1-en-1-olate?
sodium (E)-1-ethoxy-2-ethoxycarbonylbut-1-en-1-olate has a molecular weight of 210.20 g/mol, XLogP of -2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-1-ethoxy-2-ethoxycarbonylbut-1-en-1-olate is sourced from PubChem (CID 134883988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).