sodium 4-oxobutan-2-yl prop-2-enoate

C7H9NaO3 — CID 161109002

IUPACsodium 4-oxobutan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)C[C-]=O.[Na+]
InChIInChI=1S/C7H9O3.Na/c1-3-7(9)10-6(2)4-5-8;/h3,6H,1,4H2,2H3;/q-1;+1
InChIKeyOGVIGDVBBISALT-UHFFFAOYSA-N
MW164.14 g/mol
LogP-2.39
Rot. Bonds4

About sodium 4-oxobutan-2-yl prop-2-enoate

sodium 4-oxobutan-2-yl prop-2-enoate (PubChem CID 161109002) has the molecular formula C7H9NaO3 and a molecular weight of 164.14 g/mol. Its IUPAC name is sodium 4-oxobutan-2-yl prop-2-enoate.

Molecular Properties

Compound Namesodium 4-oxobutan-2-yl prop-2-enoate
PubChem CID161109002
Molecular FormulaC7H9NaO3
Molecular Weight164.14 g/mol
Exact Mass164.04
IUPAC Namesodium 4-oxobutan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)C[C-]=O.[Na+]
InChIInChI=1S/C7H9O3.Na/c1-3-7(9)10-6(2)4-5-8;/h3,6H,1,4H2,2H3;/q-1;+1
InChIKeyOGVIGDVBBISALT-UHFFFAOYSA-N
XLogP-2.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.14
LogP ≤ 5-2.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methane;2-prop-2-enoyloxypropyl prop-2-enoate
CID 161351901
6-prop-2-enoyloxyheptan-2-yl prop-2-enoate
CID 58537732
CID 172734708
CID 172734708
1-acetyloxypropan-2-yl prop-2-enoate
CID 87413306
(4-amino-4-ethylhexan-2-yl) prop-2-enoate
CID 175405192
5-methylhexan-2-yl prop-2-enoate
CID 151222941
3-prop-2-enoyloxybutyl prop-2-enoate;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162118365
4-methylpent-4-en-2-yl prop-2-enoate
CID 102248237
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-enoyloxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propyl prop-2-enoate
CID 139889526
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-enoyloxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propyl prop-2-enoate
CID 121420632
2-prop-2-enoyloxypropyl 3-methylbutanoate
CID 170544082
5-oxohept-6-en-2-yl prop-2-enoate
CID 23534043

Frequently Asked Questions

What is the IUPAC name of sodium 4-oxobutan-2-yl prop-2-enoate?
The IUPAC name of sodium 4-oxobutan-2-yl prop-2-enoate (CID 161109002) is sodium 4-oxobutan-2-yl prop-2-enoate.
What is the SMILES notation for sodium 4-oxobutan-2-yl prop-2-enoate?
The canonical SMILES for sodium 4-oxobutan-2-yl prop-2-enoate is C=CC(=O)OC(C)C[C-]=O.[Na+].
What is the InChIKey of sodium 4-oxobutan-2-yl prop-2-enoate?
The InChIKey is OGVIGDVBBISALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9O3.Na/c1-3-7(9)10-6(2)4-5-8;/h3,6H,1,4H2,2H3;/q-1;+1.
What are the key properties of sodium 4-oxobutan-2-yl prop-2-enoate?
sodium 4-oxobutan-2-yl prop-2-enoate has a molecular weight of 164.14 g/mol, XLogP of -2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-oxobutan-2-yl prop-2-enoate is sourced from PubChem (CID 161109002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).