disodium;hydride;prop-2-enoyl 2-methylbut-2-enoate

C8H12Na2O3 — CID 173200570

IUPACdisodium;hydride;prop-2-enoyl 2-methylbut-2-enoate
SMILESC=CC(=O)OC(=O)C(C)=CC.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C8H10O3.2Na.2H/c1-4-6(3)8(10)11-7(9)5-2;;;;/h4-5H,2H2,1,3H3;;;;/q;2*+1;2*-1
InChIKeyNIGUEZLGUCRQKA-UHFFFAOYSA-N
MW202.16 g/mol
LogP-4.56
Rot. Bonds2

About disodium;hydride;prop-2-enoyl 2-methylbut-2-enoate

disodium;hydride;prop-2-enoyl 2-methylbut-2-enoate (PubChem CID 173200570) has the molecular formula C8H12Na2O3 and a molecular weight of 202.16 g/mol. Its IUPAC name is disodium;hydride;prop-2-enoyl 2-methylbut-2-enoate.

Molecular Properties

Compound Namedisodium;hydride;prop-2-enoyl 2-methylbut-2-enoate
PubChem CID173200570
Molecular FormulaC8H12Na2O3
Molecular Weight202.16 g/mol
Exact Mass202.06
IUPAC Namedisodium;hydride;prop-2-enoyl 2-methylbut-2-enoate
SMILESC=CC(=O)OC(=O)C(C)=CC.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C8H10O3.2Na.2H/c1-4-6(3)8(10)11-7(9)5-2;;;;/h4-5H,2H2,1,3H3;;;;/q;2*+1;2*-1
InChIKeyNIGUEZLGUCRQKA-UHFFFAOYSA-N
XLogP-4.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.16
LogP ≤ 5-4.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze disodium;hydride;prop-2-enoyl 2-methylbut-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

prop-2-enoyl 2-methyl-4-oxohexa-2,5-dienoate
CID 90905930
prop-2-enoyl 2-methylprop-2-enoate;zinc
CID 146295420
prop-2-enoyl 2,3-dimethylbut-2-enoate
CID 87154660
azane;prop-2-enoyl 2,3-dimethylbut-2-enoate
CID 175698195
prop-2-enoyl 4,7-dihydroxy-2-methylhept-2-enoate
CID 174774557
acetyl prop-2-enoate;ethene
CID 157340658
prop-2-enoyl 5-(dimethylamino)-2-methylpent-2-enoate
CID 174454118
butane;prop-2-enoyl 2-methylprop-2-enoate
CID 174895083
lithium;potassium;hydride;prop-2-enoyl prop-2-enoate
CID 173405151
prop-2-enoyl 2-(2-hydroxyethyl)but-2-enoate
CID 174585587
butane-1,4-diol;prop-2-enoyl 2-methylprop-2-enoate
CID 87815570
[(Z)-1-chloroprop-1-enyl] prop-2-enoate
CID 88621042

Frequently Asked Questions

What is the IUPAC name of disodium;hydride;prop-2-enoyl 2-methylbut-2-enoate?
The IUPAC name of disodium;hydride;prop-2-enoyl 2-methylbut-2-enoate (CID 173200570) is disodium;hydride;prop-2-enoyl 2-methylbut-2-enoate.
What is the SMILES notation for disodium;hydride;prop-2-enoyl 2-methylbut-2-enoate?
The canonical SMILES for disodium;hydride;prop-2-enoyl 2-methylbut-2-enoate is C=CC(=O)OC(=O)C(C)=CC.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;hydride;prop-2-enoyl 2-methylbut-2-enoate?
The InChIKey is NIGUEZLGUCRQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3.2Na.2H/c1-4-6(3)8(10)11-7(9)5-2;;;;/h4-5H,2H2,1,3H3;;;;/q;2*+1;2*-1.
What are the key properties of disodium;hydride;prop-2-enoyl 2-methylbut-2-enoate?
disodium;hydride;prop-2-enoyl 2-methylbut-2-enoate has a molecular weight of 202.16 g/mol, XLogP of -4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;hydride;prop-2-enoyl 2-methylbut-2-enoate is sourced from PubChem (CID 173200570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).