2-(oxiran-2-ylmethyl)prop-2-enoyl 2-methylbut-2-enoate

C11H14O4 — CID 173148627

IUPAC2-(oxiran-2-ylmethyl)prop-2-enoyl 2-methylbut-2-enoate
SMILESC=C(CC1CO1)C(=O)OC(=O)C(C)=CC
InChIInChI=1S/C11H14O4/c1-4-7(2)10(12)15-11(13)8(3)5-9-6-14-9/h4,9H,3,5-6H2,1-2H3
InChIKeyNXGKWILYSHTHRK-UHFFFAOYSA-N
MW210.23 g/mol
LogP1.37
Rot. Bonds4

About 2-(oxiran-2-ylmethyl)prop-2-enoyl 2-methylbut-2-enoate

2-(oxiran-2-ylmethyl)prop-2-enoyl 2-methylbut-2-enoate (PubChem CID 173148627) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is 2-(oxiran-2-ylmethyl)prop-2-enoyl 2-methylbut-2-enoate.

Molecular Properties

Compound Name2-(oxiran-2-ylmethyl)prop-2-enoyl 2-methylbut-2-enoate
PubChem CID173148627
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name2-(oxiran-2-ylmethyl)prop-2-enoyl 2-methylbut-2-enoate
SMILESC=C(CC1CO1)C(=O)OC(=O)C(C)=CC
InChIInChI=1S/C11H14O4/c1-4-7(2)10(12)15-11(13)8(3)5-9-6-14-9/h4,9H,3,5-6H2,1-2H3
InChIKeyNXGKWILYSHTHRK-UHFFFAOYSA-N
XLogP1.37
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methylbut-2-enoic acid;2-(oxiran-2-ylmethyl)prop-2-enoic acid
CID 173148630
methyl 2-(oxiran-2-ylmethyl)prop-2-enoate;methyl prop-2-enoate
CID 174793622
2-(oxiran-2-ylmethyl)prop-2-enoyl octanoate
CID 174681354
diethyl (Z)-but-2-enedioate;methyl 2-(oxiran-2-ylmethyl)prop-2-enoate
CID 174899415
2-methyl-4-(oxiran-2-yl)but-2-enoic acid;2-(oxiran-2-ylmethyl)prop-2-enoic acid
CID 173299957
methyl 4-hydroxy-2-methylidenepentanoate;methyl 2-(oxiran-2-ylmethyl)prop-2-enoate
CID 174788153
oxiran-2-yl (E)-2-methylbut-2-enoate
CID 151801288
butyl 2-(oxiran-2-ylmethyl)prop-2-enoate;prop-2-enoic acid
CID 175434098
[(2R)-oxiran-2-yl]methyl 2-methylprop-2-enoate
CID 904806
2-(oxiran-2-ylmethoxy)ethyl 2-methylbut-2-enoate
CID 174745947
2-(2-methylprop-2-enyl)oxirane;urea
CID 159105075
4-hydroxybutyl prop-2-enoate;(E)-2-methylbut-2-enoate;2-(oxiran-2-ylmethyl)prop-2-enoate
CID 18359664

Frequently Asked Questions

What is the IUPAC name of 2-(oxiran-2-ylmethyl)prop-2-enoyl 2-methylbut-2-enoate?
The IUPAC name of 2-(oxiran-2-ylmethyl)prop-2-enoyl 2-methylbut-2-enoate (CID 173148627) is 2-(oxiran-2-ylmethyl)prop-2-enoyl 2-methylbut-2-enoate.
What is the SMILES notation for 2-(oxiran-2-ylmethyl)prop-2-enoyl 2-methylbut-2-enoate?
The canonical SMILES for 2-(oxiran-2-ylmethyl)prop-2-enoyl 2-methylbut-2-enoate is C=C(CC1CO1)C(=O)OC(=O)C(C)=CC.
What is the InChIKey of 2-(oxiran-2-ylmethyl)prop-2-enoyl 2-methylbut-2-enoate?
The InChIKey is NXGKWILYSHTHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4/c1-4-7(2)10(12)15-11(13)8(3)5-9-6-14-9/h4,9H,3,5-6H2,1-2H3.
What are the key properties of 2-(oxiran-2-ylmethyl)prop-2-enoyl 2-methylbut-2-enoate?
2-(oxiran-2-ylmethyl)prop-2-enoyl 2-methylbut-2-enoate has a molecular weight of 210.23 g/mol, XLogP of 1.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxiran-2-ylmethyl)prop-2-enoyl 2-methylbut-2-enoate is sourced from PubChem (CID 173148627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).