sodium 2,3-dimethylbut-2-enoate

C6H9NaO2 — CID 101368714

IUPACsodium 2,3-dimethylbut-2-enoate
SMILESCC(C)=C(C)C(=O)[O-].[Na+]
InChIInChI=1S/C6H10O2.Na/c1-4(2)5(3)6(7)8;/h1-3H3,(H,7,8);/q;+1/p-1
InChIKeyNCHTWFVZIUMGQJ-UHFFFAOYSA-M
MW136.13 g/mol
LogP-2.90
Rot. Bonds1

About sodium 2,3-dimethylbut-2-enoate

sodium 2,3-dimethylbut-2-enoate (PubChem CID 101368714) has the molecular formula C6H9NaO2 and a molecular weight of 136.13 g/mol. Its IUPAC name is sodium 2,3-dimethylbut-2-enoate.

Molecular Properties

Compound Namesodium 2,3-dimethylbut-2-enoate
PubChem CID101368714
Molecular FormulaC6H9NaO2
Molecular Weight136.13 g/mol
Exact Mass136.05
IUPAC Namesodium 2,3-dimethylbut-2-enoate
SMILESCC(C)=C(C)C(=O)[O-].[Na+]
InChIInChI=1S/C6H10O2.Na/c1-4(2)5(3)6(7)8;/h1-3H3,(H,7,8);/q;+1/p-1
InChIKeyNCHTWFVZIUMGQJ-UHFFFAOYSA-M
XLogP-2.90
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.13
LogP ≤ 5-2.90
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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Frequently Asked Questions

What is the IUPAC name of sodium 2,3-dimethylbut-2-enoate?
The IUPAC name of sodium 2,3-dimethylbut-2-enoate (CID 101368714) is sodium 2,3-dimethylbut-2-enoate.
What is the SMILES notation for sodium 2,3-dimethylbut-2-enoate?
The canonical SMILES for sodium 2,3-dimethylbut-2-enoate is CC(C)=C(C)C(=O)[O-].[Na+].
What is the InChIKey of sodium 2,3-dimethylbut-2-enoate?
The InChIKey is NCHTWFVZIUMGQJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10O2.Na/c1-4(2)5(3)6(7)8;/h1-3H3,(H,7,8);/q;+1/p-1.
What are the key properties of sodium 2,3-dimethylbut-2-enoate?
sodium 2,3-dimethylbut-2-enoate has a molecular weight of 136.13 g/mol, XLogP of -2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,3-dimethylbut-2-enoate is sourced from PubChem (CID 101368714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).