tert-butyl prop-2-enoate;2-methylprop-2-enoate;2-methylprop-2-enoic acid

C15H23O6- — CID 86609323

IUPACtert-butyl prop-2-enoate;2-methylprop-2-enoate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=C(C)C(=O)[O-].C=CC(=O)OC(C)(C)C
InChIInChI=1S/C7H12O2.2C4H6O2/c1-5-6(8)9-7(2,3)4;2*1-3(2)4(5)6/h5H,1H2,2-4H3;2*1H2,2H3,(H,5,6)/p-1
InChIKeyHILPKBAYZSLSGV-UHFFFAOYSA-M
MW299.34 g/mol
LogP1.47
Rot. Bonds3

About tert-butyl prop-2-enoate;2-methylprop-2-enoate;2-methylprop-2-enoic acid

tert-butyl prop-2-enoate;2-methylprop-2-enoate;2-methylprop-2-enoic acid (PubChem CID 86609323) has the molecular formula C15H23O6- and a molecular weight of 299.34 g/mol. Its IUPAC name is tert-butyl prop-2-enoate;2-methylprop-2-enoate;2-methylprop-2-enoic acid.

Molecular Properties

Compound Nametert-butyl prop-2-enoate;2-methylprop-2-enoate;2-methylprop-2-enoic acid
PubChem CID86609323
Molecular FormulaC15H23O6-
Molecular Weight299.34 g/mol
Exact Mass299.15
IUPAC Nametert-butyl prop-2-enoate;2-methylprop-2-enoate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=C(C)C(=O)[O-].C=CC(=O)OC(C)(C)C
InChIInChI=1S/C7H12O2.2C4H6O2/c1-5-6(8)9-7(2,3)4;2*1-3(2)4(5)6/h5H,1H2,2-4H3;2*1H2,2H3,(H,5,6)/p-1
InChIKeyHILPKBAYZSLSGV-UHFFFAOYSA-M
XLogP1.47
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.34
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl prop-2-enoate;2-methylprop-2-enoate;2-methylprop-2-enoic acid 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

potassium;tert-butyl prop-2-enoate;hydride
CID 174867410
tert-butyl prop-2-enoate
CID 158231977
tert-butyl prop-2-enoate;methanol
CID 174833528
tert-butyl prop-2-enoate;carbamic acid
CID 162149452
tert-butyl prop-2-enoate;2-methylpropan-2-ol
CID 157277842
tert-butyl prop-2-enoate;cyclopentatetracontane
CID 174869509
tert-butyl prop-2-enoate;cycloicosane
CID 174934602
tert-butyl prop-2-enoate;cyclononadecane
CID 174964635
tert-butyl prop-2-enoate;methyl prop-2-enoate
CID 174394001
tert-butyl prop-2-enoate;palladium;sulfuric acid
CID 174893480
potassium;ethene;2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 23715908
tert-butyl prop-2-enoate;1,4-dioxane
CID 174977908

Frequently Asked Questions

What is the IUPAC name of tert-butyl prop-2-enoate;2-methylprop-2-enoate;2-methylprop-2-enoic acid?
The IUPAC name of tert-butyl prop-2-enoate;2-methylprop-2-enoate;2-methylprop-2-enoic acid (CID 86609323) is tert-butyl prop-2-enoate;2-methylprop-2-enoate;2-methylprop-2-enoic acid.
What is the SMILES notation for tert-butyl prop-2-enoate;2-methylprop-2-enoate;2-methylprop-2-enoic acid?
The canonical SMILES for tert-butyl prop-2-enoate;2-methylprop-2-enoate;2-methylprop-2-enoic acid is C=C(C)C(=O)O.C=C(C)C(=O)[O-].C=CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl prop-2-enoate;2-methylprop-2-enoate;2-methylprop-2-enoic acid?
The InChIKey is HILPKBAYZSLSGV-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H12O2.2C4H6O2/c1-5-6(8)9-7(2,3)4;2*1-3(2)4(5)6/h5H,1H2,2-4H3;2*1H2,2H3,(H,5,6)/p-1.
What are the key properties of tert-butyl prop-2-enoate;2-methylprop-2-enoate;2-methylprop-2-enoic acid?
tert-butyl prop-2-enoate;2-methylprop-2-enoate;2-methylprop-2-enoic acid has a molecular weight of 299.34 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl prop-2-enoate;2-methylprop-2-enoate;2-methylprop-2-enoic acid is sourced from PubChem (CID 86609323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).