tert-butyl (E)-3-(oxiran-2-yl)prop-2-enoate

C9H14O3 — CID 154704227

IUPACtert-butyl (E)-3-(oxiran-2-yl)prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/C1CO1
InChIInChI=1S/C9H14O3/c1-9(2,3)12-8(10)5-4-7-6-11-7/h4-5,7H,6H2,1-3H3/b5-4+
InChIKeyNHBQGYTXVOYMEB-SNAWJCMRSA-N
MW170.21 g/mol
LogP1.28
Rot. Bonds2

About tert-butyl (E)-3-(oxiran-2-yl)prop-2-enoate

tert-butyl (E)-3-(oxiran-2-yl)prop-2-enoate (PubChem CID 154704227) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is tert-butyl (E)-3-(oxiran-2-yl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-(oxiran-2-yl)prop-2-enoate
PubChem CID154704227
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Nametert-butyl (E)-3-(oxiran-2-yl)prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/C1CO1
InChIInChI=1S/C9H14O3/c1-9(2,3)12-8(10)5-4-7-6-11-7/h4-5,7H,6H2,1-3H3/b5-4+
InChIKeyNHBQGYTXVOYMEB-SNAWJCMRSA-N
XLogP1.28
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.28
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

tert-butyl (E)-3-[(2S,5S,6S)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]prop-2-enoate
CID 102271983
tert-butyl (E)-3-(3,3-difluorocyclobutyl)prop-2-enoate
CID 70914962
tert-butyl (E)-3-iodoprop-2-enoate
CID 10999580
tert-butyl 4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 135345221
tert-butyl (Z)-4-oxopent-2-enoate
CID 58880394
tert-butyl (2E,4E)-5-(3-methylcyclobutyl)penta-2,4-dienoate
CID 167691364
4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoate
CID 7055993
tert-butyl 3-[(2-methylpropan-2-yl)oxy]prop-2-enoate
CID 74018986
methane;4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid
CID 173377461
tert-butyl prop-2-enoate;1,4-dioxane
CID 174977908
tert-butyl prop-2-enoate;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 174535709
tert-butyl (Z)-3-(1-carbamoylpyrrolidin-3-yl)prop-2-enoate
CID 163729180

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-(oxiran-2-yl)prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-(oxiran-2-yl)prop-2-enoate (CID 154704227) is tert-butyl (E)-3-(oxiran-2-yl)prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-(oxiran-2-yl)prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-(oxiran-2-yl)prop-2-enoate is CC(C)(C)OC(=O)/C=C/C1CO1.
What is the InChIKey of tert-butyl (E)-3-(oxiran-2-yl)prop-2-enoate?
The InChIKey is NHBQGYTXVOYMEB-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H14O3/c1-9(2,3)12-8(10)5-4-7-6-11-7/h4-5,7H,6H2,1-3H3/b5-4+.
What are the key properties of tert-butyl (E)-3-(oxiran-2-yl)prop-2-enoate?
tert-butyl (E)-3-(oxiran-2-yl)prop-2-enoate has a molecular weight of 170.21 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-(oxiran-2-yl)prop-2-enoate is sourced from PubChem (CID 154704227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).