sodium;methyl prop-2-enoate;prop-2-enoate

C7H9NaO4 — CID 174422946

IUPACsodium;methyl prop-2-enoate;prop-2-enoate
SMILESC=CC(=O)OC.C=CC(=O)[O-].[Na+]
InChIInChI=1S/C4H6O2.C3H4O2.Na/c1-3-4(5)6-2;1-2-3(4)5;/h3H,1H2,2H3;2H,1H2,(H,4,5);/q;;+1/p-1
InChIKeyNLAUOVKTRKWKQG-UHFFFAOYSA-M
MW180.13 g/mol
LogP-3.73
Rot. Bonds2

About sodium;methyl prop-2-enoate;prop-2-enoate

sodium;methyl prop-2-enoate;prop-2-enoate (PubChem CID 174422946) has the molecular formula C7H9NaO4 and a molecular weight of 180.13 g/mol. Its IUPAC name is sodium;methyl prop-2-enoate;prop-2-enoate.

Molecular Properties

Compound Namesodium;methyl prop-2-enoate;prop-2-enoate
PubChem CID174422946
Molecular FormulaC7H9NaO4
Molecular Weight180.13 g/mol
Exact Mass180.04
IUPAC Namesodium;methyl prop-2-enoate;prop-2-enoate
SMILESC=CC(=O)OC.C=CC(=O)[O-].[Na+]
InChIInChI=1S/C4H6O2.C3H4O2.Na/c1-3-4(5)6-2;1-2-3(4)5;/h3H,1H2,2H3;2H,1H2,(H,4,5);/q;;+1/p-1
InChIKeyNLAUOVKTRKWKQG-UHFFFAOYSA-M
XLogP-3.73
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.13
LogP ≤ 5-3.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze sodium;methyl prop-2-enoate;prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

formaldehyde;bis(methyl prop-2-enoate)
CID 174834920
hydrogen sulfite;methyl prop-2-enoate
CID 174688508
N-methylmethanamine;methyl prop-2-enoate
CID 160519545
methyl prop-2-enoate;zinc;hydroiodide
CID 174920800
bis(methyl prop-2-enoate);propane
CID 160610529
dimethyltin;methyl prop-2-enoate
CID 174578648
disodium;2-methylidenebutanedioate;methyl prop-2-enoate
CID 172852156
methyl prop-2-enoate;phosphoric acid
CID 174689976
benzene;ethene;methyl prop-2-enoate
CID 174897686
methyl prop-2-enoate;sulfuric acid
CID 174506127
diiodolead;methyl prop-2-enoate
CID 175762695
ethenoxyethene;methyl prop-2-enoate
CID 159119515

Frequently Asked Questions

What is the IUPAC name of sodium;methyl prop-2-enoate;prop-2-enoate?
The IUPAC name of sodium;methyl prop-2-enoate;prop-2-enoate (CID 174422946) is sodium;methyl prop-2-enoate;prop-2-enoate.
What is the SMILES notation for sodium;methyl prop-2-enoate;prop-2-enoate?
The canonical SMILES for sodium;methyl prop-2-enoate;prop-2-enoate is C=CC(=O)OC.C=CC(=O)[O-].[Na+].
What is the InChIKey of sodium;methyl prop-2-enoate;prop-2-enoate?
The InChIKey is NLAUOVKTRKWKQG-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H6O2.C3H4O2.Na/c1-3-4(5)6-2;1-2-3(4)5;/h3H,1H2,2H3;2H,1H2,(H,4,5);/q;;+1/p-1.
What are the key properties of sodium;methyl prop-2-enoate;prop-2-enoate?
sodium;methyl prop-2-enoate;prop-2-enoate has a molecular weight of 180.13 g/mol, XLogP of -3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;methyl prop-2-enoate;prop-2-enoate is sourced from PubChem (CID 174422946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).