sodium (E)-5-methyl-3-oxohex-1-en-1-olate

C7H11NaO2 — CID 134891280

IUPACsodium (E)-5-methyl-3-oxohex-1-en-1-olate
SMILESCC(C)CC(=O)/C=C/[O-].[Na+]
InChIInChI=1S/C7H12O2.Na/c1-6(2)5-7(9)3-4-8;/h3-4,6,8H,5H2,1-2H3;/q;+1/p-1/b4-3+;
InChIKeyMFODEXXAGBBZNQ-BJILWQEISA-M
MW150.15 g/mol
LogP-2.52
Rot. Bonds3

About sodium (E)-5-methyl-3-oxohex-1-en-1-olate

sodium (E)-5-methyl-3-oxohex-1-en-1-olate (PubChem CID 134891280) has the molecular formula C7H11NaO2 and a molecular weight of 150.15 g/mol. Its IUPAC name is sodium (E)-5-methyl-3-oxohex-1-en-1-olate.

Molecular Properties

Compound Namesodium (E)-5-methyl-3-oxohex-1-en-1-olate
PubChem CID134891280
Molecular FormulaC7H11NaO2
Molecular Weight150.15 g/mol
Exact Mass150.07
IUPAC Namesodium (E)-5-methyl-3-oxohex-1-en-1-olate
SMILESCC(C)CC(=O)/C=C/[O-].[Na+]
InChIInChI=1S/C7H12O2.Na/c1-6(2)5-7(9)3-4-8;/h3-4,6,8H,5H2,1-2H3;/q;+1/p-1/b4-3+;
InChIKeyMFODEXXAGBBZNQ-BJILWQEISA-M
XLogP-2.52
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.15
LogP ≤ 5-2.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of sodium (E)-5-methyl-3-oxohex-1-en-1-olate?
The IUPAC name of sodium (E)-5-methyl-3-oxohex-1-en-1-olate (CID 134891280) is sodium (E)-5-methyl-3-oxohex-1-en-1-olate.
What is the SMILES notation for sodium (E)-5-methyl-3-oxohex-1-en-1-olate?
The canonical SMILES for sodium (E)-5-methyl-3-oxohex-1-en-1-olate is CC(C)CC(=O)/C=C/[O-].[Na+].
What is the InChIKey of sodium (E)-5-methyl-3-oxohex-1-en-1-olate?
The InChIKey is MFODEXXAGBBZNQ-BJILWQEISA-M. The full InChI is InChI=1S/C7H12O2.Na/c1-6(2)5-7(9)3-4-8;/h3-4,6,8H,5H2,1-2H3;/q;+1/p-1/b4-3+;.
What are the key properties of sodium (E)-5-methyl-3-oxohex-1-en-1-olate?
sodium (E)-5-methyl-3-oxohex-1-en-1-olate has a molecular weight of 150.15 g/mol, XLogP of -2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-5-methyl-3-oxohex-1-en-1-olate is sourced from PubChem (CID 134891280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).