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

C9H13NaO6 — CID 59447784

IUPACsodium (Z)-1,5,5-trimethoxy-1,4-dioxohex-2-en-2-olate
SMILESCOC(=O)/C([O-])=C/C(=O)C(C)(OC)OC.[Na+]
InChIInChI=1S/C9H14O6.Na/c1-9(14-3,15-4)7(11)5-6(10)8(12)13-2;/h5,10H,1-4H3;/q;+1/p-1/b6-5-;
InChIKeyVTYGGZJAFXYCKO-YSMBQZINSA-M
MW240.19 g/mol
LogP-4.01
Rot. Bonds5

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

sodium (Z)-1,5,5-trimethoxy-1,4-dioxohex-2-en-2-olate (PubChem CID 59447784) has the molecular formula C9H13NaO6 and a molecular weight of 240.19 g/mol. Its IUPAC name is sodium (Z)-1,5,5-trimethoxy-1,4-dioxohex-2-en-2-olate.

Molecular Properties

Compound Namesodium (Z)-1,5,5-trimethoxy-1,4-dioxohex-2-en-2-olate
PubChem CID59447784
Molecular FormulaC9H13NaO6
Molecular Weight240.19 g/mol
Exact Mass240.06
IUPAC Namesodium (Z)-1,5,5-trimethoxy-1,4-dioxohex-2-en-2-olate
SMILESCOC(=O)/C([O-])=C/C(=O)C(C)(OC)OC.[Na+]
InChIInChI=1S/C9H14O6.Na/c1-9(14-3,15-4)7(11)5-6(10)8(12)13-2;/h5,10H,1-4H3;/q;+1/p-1/b6-5-;
InChIKeyVTYGGZJAFXYCKO-YSMBQZINSA-M
XLogP-4.01
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.19
LogP ≤ 5-4.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,4,4,5-Tetramethoxycyclohexa-2,5-dien-1-one
CID 11830800
dimethyl (E)-4,4-dimethoxypent-2-enedioate
CID 101276912
Methyl 2-(acetyloxy)hex-2-enoate
CID 57322991
2-Pentenedioic acid, 2-methoxy-, dimethyl ester
CID 5364212
methyl (Z)-2-acetyloxyhex-2-enoate
CID 101425208
Propyl 2,4-dioxovalerate, monosodium salt
CID 119057906
2-Hexenedioic acid, 2-methoxy-, dimethyl ester
CID 5364613
2-Methoxy-6-methoxycarbonyl-4-pyrone
CID 6421679
2-Pentenedioic acid, 4,4-dimethoxy-, dimethyl ester, (Z)-
CID 97547084
sodium (Z)-1-methoxy-5,5-dimethyl-1,4-dioxohex-2-en-2-olate
CID 58045012
methyl (Z)-2-hydroxy-5,5-dimethoxy-4-oxohex-2-enoate
CID 59447785
Sodium 1-ethoxy-1,4-dioxohept-2-en-2-olate
CID 74088321

Frequently Asked Questions

What is the IUPAC name of sodium (Z)-1,5,5-trimethoxy-1,4-dioxohex-2-en-2-olate?
The IUPAC name of sodium (Z)-1,5,5-trimethoxy-1,4-dioxohex-2-en-2-olate (CID 59447784) is sodium (Z)-1,5,5-trimethoxy-1,4-dioxohex-2-en-2-olate.
What is the SMILES notation for sodium (Z)-1,5,5-trimethoxy-1,4-dioxohex-2-en-2-olate?
The canonical SMILES for sodium (Z)-1,5,5-trimethoxy-1,4-dioxohex-2-en-2-olate is COC(=O)/C([O-])=C/C(=O)C(C)(OC)OC.[Na+].
What is the InChIKey of sodium (Z)-1,5,5-trimethoxy-1,4-dioxohex-2-en-2-olate?
The InChIKey is VTYGGZJAFXYCKO-YSMBQZINSA-M. The full InChI is InChI=1S/C9H14O6.Na/c1-9(14-3,15-4)7(11)5-6(10)8(12)13-2;/h5,10H,1-4H3;/q;+1/p-1/b6-5-;.
What are the key properties of sodium (Z)-1,5,5-trimethoxy-1,4-dioxohex-2-en-2-olate?
sodium (Z)-1,5,5-trimethoxy-1,4-dioxohex-2-en-2-olate has a molecular weight of 240.19 g/mol, XLogP of -4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-1,5,5-trimethoxy-1,4-dioxohex-2-en-2-olate is sourced from PubChem (CID 59447784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).