(E)-5-[(2R,3R)-3-methyloxiran-2-yl]-1-phenylpent-2-en-1-one

C14H16O2 — CID 101403623

IUPAC(E)-5-[(2R,3R)-3-methyloxiran-2-yl]-1-phenylpent-2-en-1-one
SMILESC[C@H]1O[C@@H]1CC/C=C/C(=O)c1ccccc1
InChIInChI=1S/C14H16O2/c1-11-14(16-11)10-6-5-9-13(15)12-7-3-2-4-8-12/h2-5,7-9,11,14H,6,10H2,1H3/b9-5+/t11-,14-/m1/s1
InChIKeyVCYJTESKXFOOEV-VUQQZHKESA-N
MW216.28 g/mol
LogP2.99
Rot. Bonds5

About (E)-5-[(2R,3R)-3-methyloxiran-2-yl]-1-phenylpent-2-en-1-one

(E)-5-[(2R,3R)-3-methyloxiran-2-yl]-1-phenylpent-2-en-1-one (PubChem CID 101403623) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is (E)-5-[(2R,3R)-3-methyloxiran-2-yl]-1-phenylpent-2-en-1-one.

Molecular Properties

Compound Name(E)-5-[(2R,3R)-3-methyloxiran-2-yl]-1-phenylpent-2-en-1-one
PubChem CID101403623
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name(E)-5-[(2R,3R)-3-methyloxiran-2-yl]-1-phenylpent-2-en-1-one
SMILESC[C@H]1O[C@@H]1CC/C=C/C(=O)c1ccccc1
InChIInChI=1S/C14H16O2/c1-11-14(16-11)10-6-5-9-13(15)12-7-3-2-4-8-12/h2-5,7-9,11,14H,6,10H2,1H3/b9-5+/t11-,14-/m1/s1
InChIKeyVCYJTESKXFOOEV-VUQQZHKESA-N
XLogP2.99
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

(2E)-1-phenylhepta-2,6-dien-1-one
CID 12950359
(Z)-1-phenylpent-2-en-1-one
CID 91998885
8-hydroxy-1-phenyloct-2-en-1-one
CID 86086024
(E)-7-hydroxy-1,7-diphenyloct-2-en-1-one
CID 138977313
[(Z)-7-oxo-7-phenylhept-5-enyl] acetate
CID 101049476
6,6-diethoxy-1-phenylhex-2-en-1-one
CID 154199193
1-phenyldeca-2,7,9-trien-1-one
CID 71347729
(E)-1-(4-methylphenyl)-5-phenylpent-2-en-1-one
CID 162644983
(E)-8-oxo-8-phenyloct-6-enenitrile
CID 11321833
CID 134837634
CID 134837634
[(2S,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-(hydroxymethyl)-2-[(E)-5-methoxy-5-oxopent-3-enyl]oxan-3-yl] benzoate
CID 167099106
methyl (E)-8-oxo-8-phenyloct-6-en-2-ynoate
CID 102081556

Frequently Asked Questions

What is the IUPAC name of (E)-5-[(2R,3R)-3-methyloxiran-2-yl]-1-phenylpent-2-en-1-one?
The IUPAC name of (E)-5-[(2R,3R)-3-methyloxiran-2-yl]-1-phenylpent-2-en-1-one (CID 101403623) is (E)-5-[(2R,3R)-3-methyloxiran-2-yl]-1-phenylpent-2-en-1-one.
What is the SMILES notation for (E)-5-[(2R,3R)-3-methyloxiran-2-yl]-1-phenylpent-2-en-1-one?
The canonical SMILES for (E)-5-[(2R,3R)-3-methyloxiran-2-yl]-1-phenylpent-2-en-1-one is C[C@H]1O[C@@H]1CC/C=C/C(=O)c1ccccc1.
What is the InChIKey of (E)-5-[(2R,3R)-3-methyloxiran-2-yl]-1-phenylpent-2-en-1-one?
The InChIKey is VCYJTESKXFOOEV-VUQQZHKESA-N. The full InChI is InChI=1S/C14H16O2/c1-11-14(16-11)10-6-5-9-13(15)12-7-3-2-4-8-12/h2-5,7-9,11,14H,6,10H2,1H3/b9-5+/t11-,14-/m1/s1.
What are the key properties of (E)-5-[(2R,3R)-3-methyloxiran-2-yl]-1-phenylpent-2-en-1-one?
(E)-5-[(2R,3R)-3-methyloxiran-2-yl]-1-phenylpent-2-en-1-one has a molecular weight of 216.28 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[(2R,3R)-3-methyloxiran-2-yl]-1-phenylpent-2-en-1-one is sourced from PubChem (CID 101403623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).