sodium (Z)-4-hydroxy-3-methylbut-3-en-2-one

C5H8NaO2+ — CID 167577221

IUPACsodium (Z)-4-hydroxy-3-methylbut-3-en-2-one
SMILESCC(=O)/C(C)=C\O.[Na+]
InChIInChI=1S/C5H8O2.Na/c1-4(3-6)5(2)7;/h3,6H,1-2H3;/q;+1/b4-3-;
InChIKeyVZUJKSCAQOORQX-LNKPDPKZSA-N
MW123.11 g/mol
LogP-1.96
Rot. Bonds1

About sodium (Z)-4-hydroxy-3-methylbut-3-en-2-one

sodium (Z)-4-hydroxy-3-methylbut-3-en-2-one (PubChem CID 167577221) has the molecular formula C5H8NaO2+ and a molecular weight of 123.11 g/mol. Its IUPAC name is sodium (Z)-4-hydroxy-3-methylbut-3-en-2-one.

Molecular Properties

Compound Namesodium (Z)-4-hydroxy-3-methylbut-3-en-2-one
PubChem CID167577221
Molecular FormulaC5H8NaO2+
Molecular Weight123.11 g/mol
Exact Mass123.04
IUPAC Namesodium (Z)-4-hydroxy-3-methylbut-3-en-2-one
SMILESCC(=O)/C(C)=C\O.[Na+]
InChIInChI=1S/C5H8O2.Na/c1-4(3-6)5(2)7;/h3,6H,1-2H3;/q;+1/b4-3-;
InChIKeyVZUJKSCAQOORQX-LNKPDPKZSA-N
XLogP-1.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.11
LogP ≤ 5-1.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-methylpent-3-en-2-one;(Z)-3-methylpent-3-en-2-one
CID 101043004
(E)-3-methylpent-3-en-2-one;(Z)-3-methylpent-3-en-2-one;propan-2-one
CID 158336786
(E)-5-methylhept-4-ene-2,3,6-trione
CID 6450443
(Z)-3-methyl-4-oxopent-2-enethioic S-acid
CID 18944916
(1Z)-2,3-dimethylbuta-1,3-dien-1-ol
CID 143116210
2-bromoprop-1-en-1-ol
CID 71347780
3-methyl-4-(methylideneamino)but-3-en-2-one
CID 123257729
(Z)-5-bromo-3-methylhex-3-en-2-one
CID 163966272
6-chloro-3-methylhepta-3,5-dien-2-one
CID 123359720
(3E,8E)-3,9-dimethylundeca-3,8-diene-2,10-dione
CID 10443045
(Z)-3-methylpent-3-en-2-one;pentane
CID 54554891
(E)-5-chloro-3-methylhex-3-en-2-one
CID 13403112

Frequently Asked Questions

What is the IUPAC name of sodium (Z)-4-hydroxy-3-methylbut-3-en-2-one?
The IUPAC name of sodium (Z)-4-hydroxy-3-methylbut-3-en-2-one (CID 167577221) is sodium (Z)-4-hydroxy-3-methylbut-3-en-2-one.
What is the SMILES notation for sodium (Z)-4-hydroxy-3-methylbut-3-en-2-one?
The canonical SMILES for sodium (Z)-4-hydroxy-3-methylbut-3-en-2-one is CC(=O)/C(C)=C\O.[Na+].
What is the InChIKey of sodium (Z)-4-hydroxy-3-methylbut-3-en-2-one?
The InChIKey is VZUJKSCAQOORQX-LNKPDPKZSA-N. The full InChI is InChI=1S/C5H8O2.Na/c1-4(3-6)5(2)7;/h3,6H,1-2H3;/q;+1/b4-3-;.
What are the key properties of sodium (Z)-4-hydroxy-3-methylbut-3-en-2-one?
sodium (Z)-4-hydroxy-3-methylbut-3-en-2-one has a molecular weight of 123.11 g/mol, XLogP of -1.96, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-4-hydroxy-3-methylbut-3-en-2-one is sourced from PubChem (CID 167577221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).