sodium (E)-1,3-dimethoxy-2-methyl-3-oxoprop-1-en-1-olate

C6H9NaO4 — CID 23672843

IUPACsodium (E)-1,3-dimethoxy-2-methyl-3-oxoprop-1-en-1-olate
SMILESCOC(=O)/C(C)=C(\[O-])OC.[Na+]
InChIInChI=1S/C6H10O4.Na/c1-4(5(7)9-2)6(8)10-3;/h7H,1-3H3;/q;+1/p-1/b5-4+;
InChIKeyLBCCSBZHBCYTSW-FXRZFVDSSA-M
MW168.12 g/mol
LogP-3.60
Rot. Bonds2

About sodium (E)-1,3-dimethoxy-2-methyl-3-oxoprop-1-en-1-olate

sodium (E)-1,3-dimethoxy-2-methyl-3-oxoprop-1-en-1-olate (PubChem CID 23672843) has the molecular formula C6H9NaO4 and a molecular weight of 168.12 g/mol. Its IUPAC name is sodium (E)-1,3-dimethoxy-2-methyl-3-oxoprop-1-en-1-olate.

Molecular Properties

Compound Namesodium (E)-1,3-dimethoxy-2-methyl-3-oxoprop-1-en-1-olate
PubChem CID23672843
Molecular FormulaC6H9NaO4
Molecular Weight168.12 g/mol
Exact Mass168.04
IUPAC Namesodium (E)-1,3-dimethoxy-2-methyl-3-oxoprop-1-en-1-olate
SMILESCOC(=O)/C(C)=C(\[O-])OC.[Na+]
InChIInChI=1S/C6H10O4.Na/c1-4(5(7)9-2)6(8)10-3;/h7H,1-3H3;/q;+1/p-1/b5-4+;
InChIKeyLBCCSBZHBCYTSW-FXRZFVDSSA-M
XLogP-3.60
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.12
LogP ≤ 5-3.60
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

(E)-1,3-dimethoxy-2-methyl-3-oxoprop-1-en-1-olate
CID 60044356
CID 13026810
CID 13026810
(E)-1,3-diethoxy-2-methyl-3-oxoprop-1-en-1-olate
CID 13026811
(Z)-1,3-dimethoxy-2-methyl-3-oxoprop-1-en-1-olate
CID 23399039
Diethyl 2-sodio-2-methylmalonate
CID 23691603
sodium (E)-1,3-diethoxy-2-methyl-3-oxoprop-1-en-1-olate
CID 23692578
Dimethyl 2,4-dimethylpenta-2,3-dienedioate
CID 102316513
(Z)-1,3-diethoxy-2-methyl-3-oxoprop-1-en-1-olate
CID 135040527
sodium (Z)-1,3-dimethoxy-2-methyl-3-oxoprop-1-en-1-olate
CID 135048030
methyl (Z)-3-hydroxy-3-methoxy-2-methylprop-2-enoate
CID 23399040
CID 57809450
CID 57809450
1,3-Dimethoxy-2-methyl-3-oxoprop-1-en-1-olate
CID 72630670

Frequently Asked Questions

What is the IUPAC name of sodium (E)-1,3-dimethoxy-2-methyl-3-oxoprop-1-en-1-olate?
The IUPAC name of sodium (E)-1,3-dimethoxy-2-methyl-3-oxoprop-1-en-1-olate (CID 23672843) is sodium (E)-1,3-dimethoxy-2-methyl-3-oxoprop-1-en-1-olate.
What is the SMILES notation for sodium (E)-1,3-dimethoxy-2-methyl-3-oxoprop-1-en-1-olate?
The canonical SMILES for sodium (E)-1,3-dimethoxy-2-methyl-3-oxoprop-1-en-1-olate is COC(=O)/C(C)=C(\[O-])OC.[Na+].
What is the InChIKey of sodium (E)-1,3-dimethoxy-2-methyl-3-oxoprop-1-en-1-olate?
The InChIKey is LBCCSBZHBCYTSW-FXRZFVDSSA-M. The full InChI is InChI=1S/C6H10O4.Na/c1-4(5(7)9-2)6(8)10-3;/h7H,1-3H3;/q;+1/p-1/b5-4+;.
What are the key properties of sodium (E)-1,3-dimethoxy-2-methyl-3-oxoprop-1-en-1-olate?
sodium (E)-1,3-dimethoxy-2-methyl-3-oxoprop-1-en-1-olate has a molecular weight of 168.12 g/mol, XLogP of -3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-1,3-dimethoxy-2-methyl-3-oxoprop-1-en-1-olate is sourced from PubChem (CID 23672843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).