sodium (E)-4-methyl-3-oxopent-1-en-1-olate

C6H9NaO2 — CID 63710085

IUPACsodium (E)-4-methyl-3-oxopent-1-en-1-olate
SMILESCC(C)C(=O)/C=C/[O-].[Na+]
InChIInChI=1S/C6H10O2.Na/c1-5(2)6(8)3-4-7;/h3-5,7H,1-2H3;/q;+1/p-1/b4-3+;
InChIKeyMKVGSNKBSQIMMW-BJILWQEISA-M
MW136.13 g/mol
LogP-2.91
Rot. Bonds2

About sodium (E)-4-methyl-3-oxopent-1-en-1-olate

sodium (E)-4-methyl-3-oxopent-1-en-1-olate (PubChem CID 63710085) has the molecular formula C6H9NaO2 and a molecular weight of 136.13 g/mol. Its IUPAC name is sodium (E)-4-methyl-3-oxopent-1-en-1-olate.

Molecular Properties

Compound Namesodium (E)-4-methyl-3-oxopent-1-en-1-olate
PubChem CID63710085
Molecular FormulaC6H9NaO2
Molecular Weight136.13 g/mol
Exact Mass136.05
IUPAC Namesodium (E)-4-methyl-3-oxopent-1-en-1-olate
SMILESCC(C)C(=O)/C=C/[O-].[Na+]
InChIInChI=1S/C6H10O2.Na/c1-5(2)6(8)3-4-7;/h3-5,7H,1-2H3;/q;+1/p-1/b4-3+;
InChIKeyMKVGSNKBSQIMMW-BJILWQEISA-M
XLogP-2.91
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.13
LogP ≤ 5-2.91
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)-4-methyl-3-oxopent-1-en-1-olate?
The IUPAC name of sodium (E)-4-methyl-3-oxopent-1-en-1-olate (CID 63710085) is sodium (E)-4-methyl-3-oxopent-1-en-1-olate.
What is the SMILES notation for sodium (E)-4-methyl-3-oxopent-1-en-1-olate?
The canonical SMILES for sodium (E)-4-methyl-3-oxopent-1-en-1-olate is CC(C)C(=O)/C=C/[O-].[Na+].
What is the InChIKey of sodium (E)-4-methyl-3-oxopent-1-en-1-olate?
The InChIKey is MKVGSNKBSQIMMW-BJILWQEISA-M. The full InChI is InChI=1S/C6H10O2.Na/c1-5(2)6(8)3-4-7;/h3-5,7H,1-2H3;/q;+1/p-1/b4-3+;.
What are the key properties of sodium (E)-4-methyl-3-oxopent-1-en-1-olate?
sodium (E)-4-methyl-3-oxopent-1-en-1-olate has a molecular weight of 136.13 g/mol, XLogP of -2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-4-methyl-3-oxopent-1-en-1-olate is sourced from PubChem (CID 63710085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).