sodium (Z)-1-methoxy-5,5-dimethyl-1,4-dioxohex-2-en-2-olate

C9H13NaO4 — CID 58045012

IUPACsodium (Z)-1-methoxy-5,5-dimethyl-1,4-dioxohex-2-en-2-olate
SMILESCOC(=O)/C([O-])=C/C(=O)C(C)(C)C.[Na+]
InChIInChI=1S/C9H14O4.Na/c1-9(2,3)7(11)5-6(10)8(12)13-4;/h5,10H,1-4H3;/q;+1/p-1/b6-5-;
InChIKeyLEDNHQKVQWFSEQ-YSMBQZINSA-M
MW208.19 g/mol
LogP-2.98
Rot. Bonds2

About sodium (Z)-1-methoxy-5,5-dimethyl-1,4-dioxohex-2-en-2-olate

sodium (Z)-1-methoxy-5,5-dimethyl-1,4-dioxohex-2-en-2-olate (PubChem CID 58045012) has the molecular formula C9H13NaO4 and a molecular weight of 208.19 g/mol. Its IUPAC name is sodium (Z)-1-methoxy-5,5-dimethyl-1,4-dioxohex-2-en-2-olate.

Molecular Properties

Compound Namesodium (Z)-1-methoxy-5,5-dimethyl-1,4-dioxohex-2-en-2-olate
PubChem CID58045012
Molecular FormulaC9H13NaO4
Molecular Weight208.19 g/mol
Exact Mass208.07
IUPAC Namesodium (Z)-1-methoxy-5,5-dimethyl-1,4-dioxohex-2-en-2-olate
SMILESCOC(=O)/C([O-])=C/C(=O)C(C)(C)C.[Na+]
InChIInChI=1S/C9H14O4.Na/c1-9(2,3)7(11)5-6(10)8(12)13-4;/h5,10H,1-4H3;/q;+1/p-1/b6-5-;
InChIKeyLEDNHQKVQWFSEQ-YSMBQZINSA-M
XLogP-2.98
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.19
LogP ≤ 5-2.98
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

methyl (Z)-2-hydroxy-5,5-dimethyl-4-oxohex-2-enoate
CID 58045013
Disodium 1-methoxy-7,7-dimethyl-1,6-dioxo-octa-2,4-diene-3,4-diolate
CID 129756720
Propyl 2,4-dioxovalerate, monosodium salt
CID 119057906
Methyl 2-hydroxy-5-methyl-4-oxohex-2-enoate
CID 42576439
methyl (Z)-2-hydroxy-5-methyl-4-oxohex-2-enoate
CID 82646175
ethyl (Z)-2-hydroxy-5,5-dimethyl-4-oxohex-2-enoate
CID 7157364
Methyl 2-hydroxy-5,5-dimethyl-4-oxohex-2-enoate
CID 40522837
sodium (Z)-1,5,5-trimethoxy-1,4-dioxohex-2-en-2-olate
CID 59447784
Sodium 1-ethoxy-1,4-dioxohept-2-en-2-olate
CID 74088321
Ethyl 2-hydroxy-5,5-dimethyl-4-oxo-2-hexenoate
CID 78454626
(Z)-1-ethoxy-5-methyl-1,4-dioxohex-2-en-2-olate
CID 131744795
(Z)-1-ethoxy-1,4-dioxohex-2-en-2-olate
CID 155618676

Frequently Asked Questions

What is the IUPAC name of sodium (Z)-1-methoxy-5,5-dimethyl-1,4-dioxohex-2-en-2-olate?
The IUPAC name of sodium (Z)-1-methoxy-5,5-dimethyl-1,4-dioxohex-2-en-2-olate (CID 58045012) is sodium (Z)-1-methoxy-5,5-dimethyl-1,4-dioxohex-2-en-2-olate.
What is the SMILES notation for sodium (Z)-1-methoxy-5,5-dimethyl-1,4-dioxohex-2-en-2-olate?
The canonical SMILES for sodium (Z)-1-methoxy-5,5-dimethyl-1,4-dioxohex-2-en-2-olate is COC(=O)/C([O-])=C/C(=O)C(C)(C)C.[Na+].
What is the InChIKey of sodium (Z)-1-methoxy-5,5-dimethyl-1,4-dioxohex-2-en-2-olate?
The InChIKey is LEDNHQKVQWFSEQ-YSMBQZINSA-M. The full InChI is InChI=1S/C9H14O4.Na/c1-9(2,3)7(11)5-6(10)8(12)13-4;/h5,10H,1-4H3;/q;+1/p-1/b6-5-;.
What are the key properties of sodium (Z)-1-methoxy-5,5-dimethyl-1,4-dioxohex-2-en-2-olate?
sodium (Z)-1-methoxy-5,5-dimethyl-1,4-dioxohex-2-en-2-olate has a molecular weight of 208.19 g/mol, XLogP of -2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-1-methoxy-5,5-dimethyl-1,4-dioxohex-2-en-2-olate is sourced from PubChem (CID 58045012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).