ethyl (E)-3-[(2S,3S)-3-tert-butyloxiran-2-yl]prop-2-enoate

C11H18O3 — CID 134887403

IUPACethyl (E)-3-[(2S,3S)-3-tert-butyloxiran-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@@H]1O[C@H]1C(C)(C)C
InChIInChI=1S/C11H18O3/c1-5-13-9(12)7-6-8-10(14-8)11(2,3)4/h6-8,10H,5H2,1-4H3/b7-6+/t8-,10+/m0/s1
InChIKeyXTICWOHEUDRQOE-GNUSTCSGSA-N
MW198.26 g/mol
LogP1.92
Rot. Bonds3

About ethyl (E)-3-[(2S,3S)-3-tert-butyloxiran-2-yl]prop-2-enoate

ethyl (E)-3-[(2S,3S)-3-tert-butyloxiran-2-yl]prop-2-enoate (PubChem CID 134887403) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is ethyl (E)-3-[(2S,3S)-3-tert-butyloxiran-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(2S,3S)-3-tert-butyloxiran-2-yl]prop-2-enoate
PubChem CID134887403
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Nameethyl (E)-3-[(2S,3S)-3-tert-butyloxiran-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@@H]1O[C@H]1C(C)(C)C
InChIInChI=1S/C11H18O3/c1-5-13-9(12)7-6-8-10(14-8)11(2,3)4/h6-8,10H,5H2,1-4H3/b7-6+/t8-,10+/m0/s1
InChIKeyXTICWOHEUDRQOE-GNUSTCSGSA-N
XLogP1.92
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.92
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

Ethyl (E)-6-Acetyloxy-5,5-methyl-2-hexenoate
CID 5468052
Ethyl (E)-7-Acetyloxy-6,6-dimethyl-2-heptenoate
CID 5468053
[(1S,2Z,6Z,9Z)-3,7,11,11-tetramethyl-8-oxocycloundeca-2,6,9-trien-1-yl] acetate
CID 162817340
ethyl (E)-3-[(2R,3R)-3-methyloxiran-2-yl]prop-2-enoate
CID 7336359
5-Tert-butyl-2,5-dihydrofuran-2-one
CID 12374806
(2R,3S)-3-methyl-2-propan-2-yl-2,3-dihydropyran-6-one
CID 14692168
ethyl (E)-5,5-dimethylhex-2-enoate
CID 15327466
ethyl (2E)-4,4-dimethylhepta-2,6-dienoate
CID 87921619
ethyl (E)-3-[(2R,3R)-3-ethyl-2-methyloxiran-2-yl]prop-2-enoate
CID 135006951
2-Heptenoic acid, 4-methyl-2-pentyl ester
CID 91704720
[(1R,2S,6R)-2,6-dimethylcyclohex-3-en-1-yl] (E)-but-2-enoate
CID 130344598
[(1S,2S)-2,6,6-trimethylcyclohex-3-en-1-yl] (E)-but-2-enoate
CID 130344599

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(2S,3S)-3-tert-butyloxiran-2-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(2S,3S)-3-tert-butyloxiran-2-yl]prop-2-enoate (CID 134887403) is ethyl (E)-3-[(2S,3S)-3-tert-butyloxiran-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(2S,3S)-3-tert-butyloxiran-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(2S,3S)-3-tert-butyloxiran-2-yl]prop-2-enoate is CCOC(=O)/C=C/[C@@H]1O[C@H]1C(C)(C)C.
What is the InChIKey of ethyl (E)-3-[(2S,3S)-3-tert-butyloxiran-2-yl]prop-2-enoate?
The InChIKey is XTICWOHEUDRQOE-GNUSTCSGSA-N. The full InChI is InChI=1S/C11H18O3/c1-5-13-9(12)7-6-8-10(14-8)11(2,3)4/h6-8,10H,5H2,1-4H3/b7-6+/t8-,10+/m0/s1.
What are the key properties of ethyl (E)-3-[(2S,3S)-3-tert-butyloxiran-2-yl]prop-2-enoate?
ethyl (E)-3-[(2S,3S)-3-tert-butyloxiran-2-yl]prop-2-enoate has a molecular weight of 198.26 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(2S,3S)-3-tert-butyloxiran-2-yl]prop-2-enoate is sourced from PubChem (CID 134887403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).