sodium 2-ethenylbut-3-enoate

C6H7NaO2 — CID 23676567

IUPACsodium 2-ethenylbut-3-enoate
SMILESC=CC(C=C)C(=O)[O-].[Na+]
InChIInChI=1S/C6H8O2.Na/c1-3-5(4-2)6(7)8;/h3-5H,1-2H2,(H,7,8);/q;+1/p-1
InChIKeyCCHUQBSAFDQGAS-UHFFFAOYSA-M
MW134.11 g/mol
LogP-3.27
Rot. Bonds3

About sodium 2-ethenylbut-3-enoate

sodium 2-ethenylbut-3-enoate (PubChem CID 23676567) has the molecular formula C6H7NaO2 and a molecular weight of 134.11 g/mol. Its IUPAC name is sodium 2-ethenylbut-3-enoate.

Molecular Properties

Compound Namesodium 2-ethenylbut-3-enoate
PubChem CID23676567
Molecular FormulaC6H7NaO2
Molecular Weight134.11 g/mol
Exact Mass134.03
IUPAC Namesodium 2-ethenylbut-3-enoate
SMILESC=CC(C=C)C(=O)[O-].[Na+]
InChIInChI=1S/C6H8O2.Na/c1-3-5(4-2)6(7)8;/h3-5H,1-2H2,(H,7,8);/q;+1/p-1
InChIKeyCCHUQBSAFDQGAS-UHFFFAOYSA-M
XLogP-3.27
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.11
LogP ≤ 5-3.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-azaniumylbut-3-enoate
CID 11332421
CID 139243453
CID 139243453
2-hydroxypent-4-enoate
CID 23063769
2-ethoxybut-3-enoate
CID 22378460
sodium;2,3-dihydroxybutanedioate;nickel(2+)
CID 159221608
disodium;prop-1-ene;carbonate
CID 174861808
CID 86636910
CID 86636910
magnesium;disodium;2,3-dihydroxybutanedioate;(2R,3R)-2,3-dihydroxybutanedioate
CID 6452716
sodium 3,5-dihydroxyhept-6-enoate
CID 23710764
calcium;formic acid;bis(2-hydroxypropanoate)
CID 159892709
2-formylbut-3-enoic acid
CID 87992568
2,3-dihydroxybutanedioate
CID 19608871

Frequently Asked Questions

What is the IUPAC name of sodium 2-ethenylbut-3-enoate?
The IUPAC name of sodium 2-ethenylbut-3-enoate (CID 23676567) is sodium 2-ethenylbut-3-enoate.
What is the SMILES notation for sodium 2-ethenylbut-3-enoate?
The canonical SMILES for sodium 2-ethenylbut-3-enoate is C=CC(C=C)C(=O)[O-].[Na+].
What is the InChIKey of sodium 2-ethenylbut-3-enoate?
The InChIKey is CCHUQBSAFDQGAS-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H8O2.Na/c1-3-5(4-2)6(7)8;/h3-5H,1-2H2,(H,7,8);/q;+1/p-1.
What are the key properties of sodium 2-ethenylbut-3-enoate?
sodium 2-ethenylbut-3-enoate has a molecular weight of 134.11 g/mol, XLogP of -3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-ethenylbut-3-enoate is sourced from PubChem (CID 23676567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).