(E,4S)-4-(oxan-2-yloxy)-1-phenylpent-1-en-3-one

C16H20O3 — CID 13293561

IUPAC(E,4S)-4-(oxan-2-yloxy)-1-phenylpent-1-en-3-one
SMILESC[C@H](OC1CCCCO1)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C16H20O3/c1-13(19-16-9-5-6-12-18-16)15(17)11-10-14-7-3-2-4-8-14/h2-4,7-8,10-11,13,16H,5-6,9,12H2,1H3/b11-10+/t13-,16?/m0/s1
InChIKeyUAGFGEHRZSMQIG-FOGFHVLRSA-N
MW260.33 g/mol
LogP3.20
Rot. Bonds5

About (E,4S)-4-(oxan-2-yloxy)-1-phenylpent-1-en-3-one

(E,4S)-4-(oxan-2-yloxy)-1-phenylpent-1-en-3-one (PubChem CID 13293561) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is (E,4S)-4-(oxan-2-yloxy)-1-phenylpent-1-en-3-one.

Molecular Properties

Compound Name(E,4S)-4-(oxan-2-yloxy)-1-phenylpent-1-en-3-one
PubChem CID13293561
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name(E,4S)-4-(oxan-2-yloxy)-1-phenylpent-1-en-3-one
SMILESC[C@H](OC1CCCCO1)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C16H20O3/c1-13(19-16-9-5-6-12-18-16)15(17)11-10-14-7-3-2-4-8-14/h2-4,7-8,10-11,13,16H,5-6,9,12H2,1H3/b11-10+/t13-,16?/m0/s1
InChIKeyUAGFGEHRZSMQIG-FOGFHVLRSA-N
XLogP3.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1,1-dimethoxy-4-phenylbut-3-en-2-one
CID 12243178
2-[3-(2-Phenylethenylidene)hex-5-enoxy]oxane
CID 139261311
(1S,3E,5R)-3-benzylidene-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 138514647
(2R)-2'-fluoro-2-(3,4,5,6-tetrahydro-2H-pyran-2-yloxy)propiophenone
CID 10037839
(2S)-2'-fluoro-2-(3,4,5,6-tetrahydro-2H-pyran-2-yloxy)propiophenone
CID 10264208
1-(2-Fluorophenyl)-2-(oxan-2-yloxy)propan-1-one
CID 22624544
2-Fluoro-2-(oxan-2-yloxy)-1-phenylpropan-1-one
CID 141963071
(4Z)-4-[(4-fluorophenyl)methylidene]-2-methyl-1,3-dioxan-5-one
CID 153909954
(E)-4-phenyl-1,1-dipropoxybut-3-en-2-one
CID 11482415
1,1-Diethoxy-4-methyl-3-phenylpent-3-en-2-one
CID 12602267
(2R,6S)-2-(1-ethoxyethoxy)-6-[(E)-2-phenylethenyl]-2H-pyran-5-one
CID 14807188
(2S,6S)-2-(1-ethoxyethoxy)-6-[(E)-2-phenylethenyl]-2H-pyran-5-one
CID 14807189

Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-(oxan-2-yloxy)-1-phenylpent-1-en-3-one?
The IUPAC name of (E,4S)-4-(oxan-2-yloxy)-1-phenylpent-1-en-3-one (CID 13293561) is (E,4S)-4-(oxan-2-yloxy)-1-phenylpent-1-en-3-one.
What is the SMILES notation for (E,4S)-4-(oxan-2-yloxy)-1-phenylpent-1-en-3-one?
The canonical SMILES for (E,4S)-4-(oxan-2-yloxy)-1-phenylpent-1-en-3-one is C[C@H](OC1CCCCO1)C(=O)/C=C/c1ccccc1.
What is the InChIKey of (E,4S)-4-(oxan-2-yloxy)-1-phenylpent-1-en-3-one?
The InChIKey is UAGFGEHRZSMQIG-FOGFHVLRSA-N. The full InChI is InChI=1S/C16H20O3/c1-13(19-16-9-5-6-12-18-16)15(17)11-10-14-7-3-2-4-8-14/h2-4,7-8,10-11,13,16H,5-6,9,12H2,1H3/b11-10+/t13-,16?/m0/s1.
What are the key properties of (E,4S)-4-(oxan-2-yloxy)-1-phenylpent-1-en-3-one?
(E,4S)-4-(oxan-2-yloxy)-1-phenylpent-1-en-3-one has a molecular weight of 260.33 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-4-(oxan-2-yloxy)-1-phenylpent-1-en-3-one is sourced from PubChem (CID 13293561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).