prop-2-enoyl 2-methylbut-3-enoate

C8H10O3 — CID 174358107

IUPACprop-2-enoyl 2-methylbut-3-enoate
SMILESC=CC(=O)OC(=O)C(C)C=C
InChIInChI=1S/C8H10O3/c1-4-6(3)8(10)11-7(9)5-2/h4-6H,1-2H2,3H3
InChIKeyHNJFMKDRGUKZEG-UHFFFAOYSA-N
MW154.16 g/mol
LogP1.06
Rot. Bonds3

About prop-2-enoyl 2-methylbut-3-enoate

prop-2-enoyl 2-methylbut-3-enoate (PubChem CID 174358107) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is prop-2-enoyl 2-methylbut-3-enoate.

Molecular Properties

Compound Nameprop-2-enoyl 2-methylbut-3-enoate
PubChem CID174358107
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Nameprop-2-enoyl 2-methylbut-3-enoate
SMILESC=CC(=O)OC(=O)C(C)C=C
InChIInChI=1S/C8H10O3/c1-4-6(3)8(10)11-7(9)5-2/h4-6H,1-2H2,3H3
InChIKeyHNJFMKDRGUKZEG-UHFFFAOYSA-N
XLogP1.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-acetyloxyethyl prop-2-enoate;tris(propan-2-ol);titanium(4+)
CID 11257663
4-O-(2-hydroxyethyl) 1-O-prop-2-enoyl 2-methylbutanedioate
CID 174419745
1-(2-hydroxypropoxy)prop-1-enyl prop-2-enoate
CID 175902908
acetyl prop-2-enoate;ethene
CID 157340658
[2-methyl-3-(2-methyl-3-prop-2-enoyloxypropoxy)carbonyloxypropyl] prop-2-enoate
CID 139835678
1-cyclopropyl-2-methylbut-3-en-1-one
CID 15467074
butanoyl butanoate;2-methylpropanoyl 2-methylpropanoate;prop-2-enoyl butanoate;prop-2-enoyl 2-methylpropanoate
CID 163420054
lithium;potassium;hydride;prop-2-enoyl prop-2-enoate
CID 173405151
2,2,2-trifluoroethyl 2-methylbut-3-enoate
CID 88901214
2-propan-2-ylsulfanylethyl prop-2-enoate
CID 58422252
(4-methyl-2-oxopentyl) prop-2-enoate
CID 58048888
methyl (2Z)-3-amino-4-methylhexa-2,5-dienoate
CID 15857172

Frequently Asked Questions

What is the IUPAC name of prop-2-enoyl 2-methylbut-3-enoate?
The IUPAC name of prop-2-enoyl 2-methylbut-3-enoate (CID 174358107) is prop-2-enoyl 2-methylbut-3-enoate.
What is the SMILES notation for prop-2-enoyl 2-methylbut-3-enoate?
The canonical SMILES for prop-2-enoyl 2-methylbut-3-enoate is C=CC(=O)OC(=O)C(C)C=C.
What is the InChIKey of prop-2-enoyl 2-methylbut-3-enoate?
The InChIKey is HNJFMKDRGUKZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3/c1-4-6(3)8(10)11-7(9)5-2/h4-6H,1-2H2,3H3.
What are the key properties of prop-2-enoyl 2-methylbut-3-enoate?
prop-2-enoyl 2-methylbut-3-enoate has a molecular weight of 154.16 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enoyl 2-methylbut-3-enoate is sourced from PubChem (CID 174358107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).