methyl (E)-3-[(2R)-3,3-dimethyloxiran-2-yl]prop-2-enoate

C8H12O3 — CID 11378631

IUPACmethyl (E)-3-[(2R)-3,3-dimethyloxiran-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/[C@H]1OC1(C)C
InChIInChI=1S/C8H12O3/c1-8(2)6(11-8)4-5-7(9)10-3/h4-6H,1-3H3/b5-4+/t6-/m1/s1
InChIKeyMODQTBIIPUTENE-BMMSZFGTSA-N
MW156.18 g/mol
LogP0.89
Rot. Bonds2

About methyl (E)-3-[(2R)-3,3-dimethyloxiran-2-yl]prop-2-enoate

methyl (E)-3-[(2R)-3,3-dimethyloxiran-2-yl]prop-2-enoate (PubChem CID 11378631) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is methyl (E)-3-[(2R)-3,3-dimethyloxiran-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(2R)-3,3-dimethyloxiran-2-yl]prop-2-enoate
PubChem CID11378631
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Namemethyl (E)-3-[(2R)-3,3-dimethyloxiran-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/[C@H]1OC1(C)C
InChIInChI=1S/C8H12O3/c1-8(2)6(11-8)4-5-7(9)10-3/h4-6H,1-3H3/b5-4+/t6-/m1/s1
InChIKeyMODQTBIIPUTENE-BMMSZFGTSA-N
XLogP0.89
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
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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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(2R)-3,3-dimethyloxiran-2-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(2R)-3,3-dimethyloxiran-2-yl]prop-2-enoate (CID 11378631) is methyl (E)-3-[(2R)-3,3-dimethyloxiran-2-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(2R)-3,3-dimethyloxiran-2-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(2R)-3,3-dimethyloxiran-2-yl]prop-2-enoate is COC(=O)/C=C/[C@H]1OC1(C)C.
What is the InChIKey of methyl (E)-3-[(2R)-3,3-dimethyloxiran-2-yl]prop-2-enoate?
The InChIKey is MODQTBIIPUTENE-BMMSZFGTSA-N. The full InChI is InChI=1S/C8H12O3/c1-8(2)6(11-8)4-5-7(9)10-3/h4-6H,1-3H3/b5-4+/t6-/m1/s1.
What are the key properties of methyl (E)-3-[(2R)-3,3-dimethyloxiran-2-yl]prop-2-enoate?
methyl (E)-3-[(2R)-3,3-dimethyloxiran-2-yl]prop-2-enoate has a molecular weight of 156.18 g/mol, XLogP of 0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(2R)-3,3-dimethyloxiran-2-yl]prop-2-enoate is sourced from PubChem (CID 11378631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).