(2-methyloxiran-2-yl)methyl but-2-enoate

C8H12O3 — CID 85377354

IUPAC(2-methyloxiran-2-yl)methyl but-2-enoate
SMILESCC=CC(=O)OCC1(C)CO1
InChIInChI=1S/C8H12O3/c1-3-4-7(9)10-5-8(2)6-11-8/h3-4H,5-6H2,1-2H3
InChIKeyQBORYGPBQUNGRA-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.89
Rot. Bonds3

About (2-methyloxiran-2-yl)methyl but-2-enoate

(2-methyloxiran-2-yl)methyl but-2-enoate (PubChem CID 85377354) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is (2-methyloxiran-2-yl)methyl but-2-enoate.

Molecular Properties

Compound Name(2-methyloxiran-2-yl)methyl but-2-enoate
PubChem CID85377354
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name(2-methyloxiran-2-yl)methyl but-2-enoate
SMILESCC=CC(=O)OCC1(C)CO1
InChIInChI=1S/C8H12O3/c1-3-4-7(9)10-5-8(2)6-11-8/h3-4H,5-6H2,1-2H3
InChIKeyQBORYGPBQUNGRA-UHFFFAOYSA-N
XLogP0.89
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-methyloxiran-2-yl)methyl acetate
CID 10103200
(2-methyl-3,4-dihydropyran-2-yl)methyl but-2-enoate
CID 54477396
[(2S)-2-methyloxiran-2-yl]methyl propanoate
CID 100919091
bis[(3-methyloxetan-3-yl)methyl] (E)-but-2-enedioate
CID 90456001
(2-methyloxiran-2-yl)methyl 2,2,2-trifluoroacetate
CID 14324753
2-[2-(trifluoromethyl)oxiran-2-yl]ethyl but-2-enoate
CID 150538124
(4-ethyl-2-oxo-1,3-oxazolidin-4-yl)methyl (Z)-but-2-enoate
CID 15859264
ethyl (E)-but-2-enoate;methanamine
CID 88817268
3-methylbutyl (Z)-but-2-enoate
CID 93481892
2-(2-phenyloxiran-2-yl)ethyl but-2-enoate
CID 150871239
[3-[(Z)-but-2-enoyl]oxy-2-[[(Z)-but-2-enoyl]oxymethyl]propyl] (Z)-but-2-enoate
CID 101312278
2-[(E)-but-2-enoyl]oxyethyl (E)-but-2-enoate;ethane-1,2-diol
CID 87089825

Frequently Asked Questions

What is the IUPAC name of (2-methyloxiran-2-yl)methyl but-2-enoate?
The IUPAC name of (2-methyloxiran-2-yl)methyl but-2-enoate (CID 85377354) is (2-methyloxiran-2-yl)methyl but-2-enoate.
What is the SMILES notation for (2-methyloxiran-2-yl)methyl but-2-enoate?
The canonical SMILES for (2-methyloxiran-2-yl)methyl but-2-enoate is CC=CC(=O)OCC1(C)CO1.
What is the InChIKey of (2-methyloxiran-2-yl)methyl but-2-enoate?
The InChIKey is QBORYGPBQUNGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-3-4-7(9)10-5-8(2)6-11-8/h3-4H,5-6H2,1-2H3.
What are the key properties of (2-methyloxiran-2-yl)methyl but-2-enoate?
(2-methyloxiran-2-yl)methyl but-2-enoate has a molecular weight of 156.18 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyloxiran-2-yl)methyl but-2-enoate is sourced from PubChem (CID 85377354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).