(E,1S)-1-hydroxy-1-(4-methoxyphenyl)oct-4-en-3-one

C15H20O3 — CID 102215273

IUPAC(E,1S)-1-hydroxy-1-(4-methoxyphenyl)oct-4-en-3-one
SMILESCCC/C=C/C(=O)C[C@H](O)c1ccc(OC)cc1
InChIInChI=1S/C15H20O3/c1-3-4-5-6-13(16)11-15(17)12-7-9-14(18-2)10-8-12/h5-10,15,17H,3-4,11H2,1-2H3/b6-5+/t15-/m0/s1
InChIKeyAYGPGJFFDMASBQ-NFAHFFEMSA-N
MW248.32 g/mol
LogP3.04
Rot. Bonds7

About (E,1S)-1-hydroxy-1-(4-methoxyphenyl)oct-4-en-3-one

(E,1S)-1-hydroxy-1-(4-methoxyphenyl)oct-4-en-3-one (PubChem CID 102215273) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (E,1S)-1-hydroxy-1-(4-methoxyphenyl)oct-4-en-3-one.

Molecular Properties

Compound Name(E,1S)-1-hydroxy-1-(4-methoxyphenyl)oct-4-en-3-one
PubChem CID102215273
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(E,1S)-1-hydroxy-1-(4-methoxyphenyl)oct-4-en-3-one
SMILESCCC/C=C/C(=O)C[C@H](O)c1ccc(OC)cc1
InChIInChI=1S/C15H20O3/c1-3-4-5-6-13(16)11-15(17)12-7-9-14(18-2)10-8-12/h5-10,15,17H,3-4,11H2,1-2H3/b6-5+/t15-/m0/s1
InChIKeyAYGPGJFFDMASBQ-NFAHFFEMSA-N
XLogP3.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.04
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

(E)-1-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxyphenyl)pentadec-4-en-3-one
CID 101376484
4-hydroxy-4-(4-methoxyphenyl)-2-oxobutanoic acid
CID 102408394
1-(4-methoxyphenyl)pentan-1-ol
CID 10176510
methyl (Z,5S)-5-hydroxy-5-(4-methoxyphenyl)-3-trimethylsilyloxypent-2-enoate
CID 134930629
(1S)-1-(4-methoxyphenyl)hexan-1-ol
CID 102325483
1-diethoxyphosphoryl-4-hydroxy-4-(4-methoxyphenyl)butan-2-one
CID 14340418
(1S)-1-(4-methoxyphenyl)nonan-1-ol
CID 15156207
4-hydroxy-4-(4-methoxyphenyl)butanoic acid
CID 4193826
1-(4-methoxyphenyl)(213C)ethane-1,2-diol
CID 101170566
(1R)-3,3-dimethoxy-1-(4-methoxyphenyl)propan-1-ol
CID 11572126
[2-hydroxy-2-(4-methoxyphenyl)ethyl] acetate
CID 13275342
2-chloro-1-(4-methoxyphenyl)ethanol
CID 12862876

Frequently Asked Questions

What is the IUPAC name of (E,1S)-1-hydroxy-1-(4-methoxyphenyl)oct-4-en-3-one?
The IUPAC name of (E,1S)-1-hydroxy-1-(4-methoxyphenyl)oct-4-en-3-one (CID 102215273) is (E,1S)-1-hydroxy-1-(4-methoxyphenyl)oct-4-en-3-one.
What is the SMILES notation for (E,1S)-1-hydroxy-1-(4-methoxyphenyl)oct-4-en-3-one?
The canonical SMILES for (E,1S)-1-hydroxy-1-(4-methoxyphenyl)oct-4-en-3-one is CCC/C=C/C(=O)C[C@H](O)c1ccc(OC)cc1.
What is the InChIKey of (E,1S)-1-hydroxy-1-(4-methoxyphenyl)oct-4-en-3-one?
The InChIKey is AYGPGJFFDMASBQ-NFAHFFEMSA-N. The full InChI is InChI=1S/C15H20O3/c1-3-4-5-6-13(16)11-15(17)12-7-9-14(18-2)10-8-12/h5-10,15,17H,3-4,11H2,1-2H3/b6-5+/t15-/m0/s1.
What are the key properties of (E,1S)-1-hydroxy-1-(4-methoxyphenyl)oct-4-en-3-one?
(E,1S)-1-hydroxy-1-(4-methoxyphenyl)oct-4-en-3-one has a molecular weight of 248.32 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,1S)-1-hydroxy-1-(4-methoxyphenyl)oct-4-en-3-one is sourced from PubChem (CID 102215273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).