2-(2-phenyloxiran-2-yl)ethyl but-2-enoate

C14H16O3 — CID 150871239

IUPAC2-(2-phenyloxiran-2-yl)ethyl but-2-enoate
SMILESCC=CC(=O)OCCC1(c2ccccc2)CO1
InChIInChI=1S/C14H16O3/c1-2-6-13(15)16-10-9-14(11-17-14)12-7-4-3-5-8-12/h2-8H,9-11H2,1H3
InChIKeyKUBQTCKETKXRMC-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.42
Rot. Bonds5

About 2-(2-phenyloxiran-2-yl)ethyl but-2-enoate

2-(2-phenyloxiran-2-yl)ethyl but-2-enoate (PubChem CID 150871239) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is 2-(2-phenyloxiran-2-yl)ethyl but-2-enoate.

Molecular Properties

Compound Name2-(2-phenyloxiran-2-yl)ethyl but-2-enoate
PubChem CID150871239
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name2-(2-phenyloxiran-2-yl)ethyl but-2-enoate
SMILESCC=CC(=O)OCCC1(c2ccccc2)CO1
InChIInChI=1S/C14H16O3/c1-2-6-13(15)16-10-9-14(11-17-14)12-7-4-3-5-8-12/h2-8H,9-11H2,1H3
InChIKeyKUBQTCKETKXRMC-UHFFFAOYSA-N
XLogP2.42
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.42
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-phenylethyl (E)-but-2-enoate
CID 5354304
2-phenyl-2-(3-prop-1-enoxypropyl)oxirane
CID 151187186
2-[2-(trifluoromethyl)oxiran-2-yl]ethyl but-2-enoate
CID 150538124
2-phenylethyl (4E)-hexa-2,4-dienoate
CID 137320029
3-[methyl(diphenyl)silyl]propyl but-2-enoate
CID 69118200
benzyl (E)-but-2-enoate
CID 5356259
3-[9-(3-but-2-enoyloxypropyl)-1,8-diphenylfluoren-9-yl]propyl but-2-enoate
CID 164898826
(2-oxo-2-phenoxyethyl) (E)-but-2-enoate
CID 139920306
2-(phenoxymethyl)-2-phenyloxirane;prop-2-enoic acid
CID 174768271
2-(4-but-2-enoyloxybutoxycarbonyl)benzoic acid
CID 159131778
(2-methyloxiran-2-yl)methyl but-2-enoate
CID 85377354
6-[4-[2-[4-(6-but-2-enoyloxyhexoxy)phenyl]-1,3-dihydroinden-2-yl]phenoxy]hexyl but-2-enoate
CID 168867077

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenyloxiran-2-yl)ethyl but-2-enoate?
The IUPAC name of 2-(2-phenyloxiran-2-yl)ethyl but-2-enoate (CID 150871239) is 2-(2-phenyloxiran-2-yl)ethyl but-2-enoate.
What is the SMILES notation for 2-(2-phenyloxiran-2-yl)ethyl but-2-enoate?
The canonical SMILES for 2-(2-phenyloxiran-2-yl)ethyl but-2-enoate is CC=CC(=O)OCCC1(c2ccccc2)CO1.
What is the InChIKey of 2-(2-phenyloxiran-2-yl)ethyl but-2-enoate?
The InChIKey is KUBQTCKETKXRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-2-6-13(15)16-10-9-14(11-17-14)12-7-4-3-5-8-12/h2-8H,9-11H2,1H3.
What are the key properties of 2-(2-phenyloxiran-2-yl)ethyl but-2-enoate?
2-(2-phenyloxiran-2-yl)ethyl but-2-enoate has a molecular weight of 232.28 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenyloxiran-2-yl)ethyl but-2-enoate is sourced from PubChem (CID 150871239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).