sodium pent-2-enoate

C5H7NaO2 — CID 141188038

IUPACsodium pent-2-enoate
SMILESCCC=CC(=O)[O-].[Na+]
InChIInChI=1S/C5H8O2.Na/c1-2-3-4-5(6)7;/h3-4H,2H2,1H3,(H,6,7);/q;+1/p-1
InChIKeyBBOPQNDFZDQFMP-UHFFFAOYSA-M
MW122.10 g/mol
LogP-3.29
Rot. Bonds2

About sodium pent-2-enoate

sodium pent-2-enoate (PubChem CID 141188038) has the molecular formula C5H7NaO2 and a molecular weight of 122.10 g/mol. Its IUPAC name is sodium pent-2-enoate.

Molecular Properties

Compound Namesodium pent-2-enoate
PubChem CID141188038
Molecular FormulaC5H7NaO2
Molecular Weight122.10 g/mol
Exact Mass122.03
IUPAC Namesodium pent-2-enoate
SMILESCCC=CC(=O)[O-].[Na+]
InChIInChI=1S/C5H8O2.Na/c1-2-3-4-5(6)7;/h3-4H,2H2,1H3,(H,6,7);/q;+1/p-1
InChIKeyBBOPQNDFZDQFMP-UHFFFAOYSA-M
XLogP-3.29
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.10
LogP ≤ 5-3.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

pentasodium;pentakis((E)-pent-2-enoate)
CID 91885279
(Z)-2-oxohex-3-enoate
CID 25244119
dimagnesium bis((Z)-2-[(E)-but-1-enyl]but-2-enedioate)
CID 139786863
disodium;(Z)-but-2-enedioate
CID 6364608
disodium;(2,3-13C2)but-2-enedioate
CID 118797082
triazanium;(E)-but-2-enedioate;ethanolate
CID 141132724
(E)-4-hydroxybut-2-enoate
CID 19770800
(E)-pent-2-enoic acid
CID 638122
diazanium;(E)-but-2-enedioate;ethanol
CID 172813479
calcium bis(hept-2-enoate)
CID 141143408
neodymium(3+);tris(oct-2-enoate)
CID 158634826
(E)-4-[ethyl(dimethyl)azaniumyl]but-2-enoate
CID 90255150

Frequently Asked Questions

What is the IUPAC name of sodium pent-2-enoate?
The IUPAC name of sodium pent-2-enoate (CID 141188038) is sodium pent-2-enoate.
What is the SMILES notation for sodium pent-2-enoate?
The canonical SMILES for sodium pent-2-enoate is CCC=CC(=O)[O-].[Na+].
What is the InChIKey of sodium pent-2-enoate?
The InChIKey is BBOPQNDFZDQFMP-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H8O2.Na/c1-2-3-4-5(6)7;/h3-4H,2H2,1H3,(H,6,7);/q;+1/p-1.
What are the key properties of sodium pent-2-enoate?
sodium pent-2-enoate has a molecular weight of 122.10 g/mol, XLogP of -3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium pent-2-enoate is sourced from PubChem (CID 141188038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).