5-hydroxy-2-methyl-6-(4-phenylphenoxy)hex-1-en-3-one

C19H20O3 — CID 139744476

IUPAC5-hydroxy-2-methyl-6-(4-phenylphenoxy)hex-1-en-3-one
SMILESC=C(C)C(=O)CC(O)COc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C19H20O3/c1-14(2)19(21)12-17(20)13-22-18-10-8-16(9-11-18)15-6-4-3-5-7-15/h3-11,17,20H,1,12-13H2,2H3
InChIKeyILSICJIGQQYSGW-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.63
Rot. Bonds7

About 5-hydroxy-2-methyl-6-(4-phenylphenoxy)hex-1-en-3-one

5-hydroxy-2-methyl-6-(4-phenylphenoxy)hex-1-en-3-one (PubChem CID 139744476) has the molecular formula C19H20O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is 5-hydroxy-2-methyl-6-(4-phenylphenoxy)hex-1-en-3-one.

Molecular Properties

Compound Name5-hydroxy-2-methyl-6-(4-phenylphenoxy)hex-1-en-3-one
PubChem CID139744476
Molecular FormulaC19H20O3
Molecular Weight296.37 g/mol
Exact Mass296.14
IUPAC Name5-hydroxy-2-methyl-6-(4-phenylphenoxy)hex-1-en-3-one
SMILESC=C(C)C(=O)CC(O)COc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C19H20O3/c1-14(2)19(21)12-17(20)13-22-18-10-8-16(9-11-18)15-6-4-3-5-7-15/h3-11,17,20H,1,12-13H2,2H3
InChIKeyILSICJIGQQYSGW-UHFFFAOYSA-N
XLogP3.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-hydroxy-3-(4-phenylphenoxy)propyl]-trimethylazanium
CID 51859248
[2-hydroxy-3-(4-phenylphenoxy)propyl] carbamate
CID 165353807
(2R)-1-bromo-3-(4-phenylphenoxy)propan-2-ol
CID 101048888
2-[1-[4-[2-[4-(2-hydroxy-5-methyl-4-oxohex-5-enoxy)phenyl]propan-2-yl]phenoxy]-5-methyl-4-oxohex-5-en-2-yl]oxycarbonylbenzoate
CID 59167285
ethyl (4R)-4-hydroxy-2-methylidene-5-phenoxypentanoate
CID 162410416
4-(4-fluorophenoxy)-3-hydroxybutanoic acid
CID 22564574
benzyl-[2-hydroxy-3-(4-phenylphenoxy)propyl]-dimethylazanium
CID 91670455
3-[4-(N-[4-(2,3-dihydroxypropoxy)phenyl]-4-phenylanilino)phenoxy]propane-1,2-diol
CID 58892567
3-ethoxy-3-oxo-2-[(4-phenylphenoxy)methyl]propanoic acid
CID 20773784
(2S)-1-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-3-(4-phenylphenoxy)propan-2-ol
CID 2485160
1-(4-phenylphenoxy)-3-(prop-2-ynylamino)propan-2-ol
CID 4779843
1-(butan-2-ylamino)-3-(4-phenylphenoxy)propan-2-ol
CID 44785149

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-methyl-6-(4-phenylphenoxy)hex-1-en-3-one?
The IUPAC name of 5-hydroxy-2-methyl-6-(4-phenylphenoxy)hex-1-en-3-one (CID 139744476) is 5-hydroxy-2-methyl-6-(4-phenylphenoxy)hex-1-en-3-one.
What is the SMILES notation for 5-hydroxy-2-methyl-6-(4-phenylphenoxy)hex-1-en-3-one?
The canonical SMILES for 5-hydroxy-2-methyl-6-(4-phenylphenoxy)hex-1-en-3-one is C=C(C)C(=O)CC(O)COc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 5-hydroxy-2-methyl-6-(4-phenylphenoxy)hex-1-en-3-one?
The InChIKey is ILSICJIGQQYSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O3/c1-14(2)19(21)12-17(20)13-22-18-10-8-16(9-11-18)15-6-4-3-5-7-15/h3-11,17,20H,1,12-13H2,2H3.
What are the key properties of 5-hydroxy-2-methyl-6-(4-phenylphenoxy)hex-1-en-3-one?
5-hydroxy-2-methyl-6-(4-phenylphenoxy)hex-1-en-3-one has a molecular weight of 296.37 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-methyl-6-(4-phenylphenoxy)hex-1-en-3-one is sourced from PubChem (CID 139744476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).