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

C10H16O3 — CID 139264626

IUPACtert-butyl (E)-3-(3-methyloxiran-2-yl)prop-2-enoate
SMILESCC1OC1/C=C/C(=O)OC(C)(C)C
InChIInChI=1S/C10H16O3/c1-7-8(12-7)5-6-9(11)13-10(2,3)4/h5-8H,1-4H3/b6-5+
InChIKeyBKKGQJCKXZKVCA-AATRIKPKSA-N
MW184.23 g/mol
LogP1.67
Rot. Bonds2

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

tert-butyl (E)-3-(3-methyloxiran-2-yl)prop-2-enoate (PubChem CID 139264626) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is tert-butyl (E)-3-(3-methyloxiran-2-yl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-(3-methyloxiran-2-yl)prop-2-enoate
PubChem CID139264626
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Nametert-butyl (E)-3-(3-methyloxiran-2-yl)prop-2-enoate
SMILESCC1OC1/C=C/C(=O)OC(C)(C)C
InChIInChI=1S/C10H16O3/c1-7-8(12-7)5-6-9(11)13-10(2,3)4/h5-8H,1-4H3/b6-5+
InChIKeyBKKGQJCKXZKVCA-AATRIKPKSA-N
XLogP1.67
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.67
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

3-Hexenyl-2-butenoate, (2E,3Z)-
CID 16220110
3-Hexenyl 2-hexenoate, (3Z,2E)-
CID 5367679
Parasorbic acid
CID 441575
6-methyl-5,6-dihydro-2H-pyran-2-one
CID 24869
(E)-2-Hexenyl (E)-2-hexenoate
CID 5369062
tert-butyl (2E)-3-cyclopropylprop-2-enoate
CID 11286688
2-Hexenoic acid, 3-hexenyl ester, (?,Z)-
CID 44145844
5-methylidene-6-[(E)-pent-1-enyl]pyran-2-one
CID 25187961
5-methylidene-6-[(1E,3E)-penta-1,3-dienyl]pyran-2-one
CID 25187964
Argentilactone
CID 5463411
6-heptenyl-5,6-dihydro-2H-pyran-2-one
CID 522135
tert-butyl (E)-pent-2-enoate
CID 5463546

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-(3-methyloxiran-2-yl)prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-(3-methyloxiran-2-yl)prop-2-enoate (CID 139264626) is tert-butyl (E)-3-(3-methyloxiran-2-yl)prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-(3-methyloxiran-2-yl)prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-(3-methyloxiran-2-yl)prop-2-enoate is CC1OC1/C=C/C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (E)-3-(3-methyloxiran-2-yl)prop-2-enoate?
The InChIKey is BKKGQJCKXZKVCA-AATRIKPKSA-N. The full InChI is InChI=1S/C10H16O3/c1-7-8(12-7)5-6-9(11)13-10(2,3)4/h5-8H,1-4H3/b6-5+.
What are the key properties of tert-butyl (E)-3-(3-methyloxiran-2-yl)prop-2-enoate?
tert-butyl (E)-3-(3-methyloxiran-2-yl)prop-2-enoate has a molecular weight of 184.23 g/mol, XLogP of 1.67, 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-(3-methyloxiran-2-yl)prop-2-enoate is sourced from PubChem (CID 139264626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).