(6R)-6-acetyl-3-(4-ethoxyphenyl)cyclohex-2-en-1-one

C16H18O3 — CID 765561

IUPAC(6R)-6-acetyl-3-(4-ethoxyphenyl)cyclohex-2-en-1-one
SMILESCCOc1ccc(C2=CC(=O)[C@@H](C(C)=O)CC2)cc1
InChIInChI=1S/C16H18O3/c1-3-19-14-7-4-12(5-8-14)13-6-9-15(11(2)17)16(18)10-13/h4-5,7-8,10,15H,3,6,9H2,1-2H3/t15-/m1/s1
InChIKeyQEFQHIUJKTVFSA-OAHLLOKOSA-N
MW258.32 g/mol
LogP3.04
Rot. Bonds4

About (6R)-6-acetyl-3-(4-ethoxyphenyl)cyclohex-2-en-1-one

(6R)-6-acetyl-3-(4-ethoxyphenyl)cyclohex-2-en-1-one (PubChem CID 765561) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is (6R)-6-acetyl-3-(4-ethoxyphenyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name(6R)-6-acetyl-3-(4-ethoxyphenyl)cyclohex-2-en-1-one
PubChem CID765561
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Name(6R)-6-acetyl-3-(4-ethoxyphenyl)cyclohex-2-en-1-one
SMILESCCOc1ccc(C2=CC(=O)[C@@H](C(C)=O)CC2)cc1
InChIInChI=1S/C16H18O3/c1-3-19-14-7-4-12(5-8-14)13-6-9-15(11(2)17)16(18)10-13/h4-5,7-8,10,15H,3,6,9H2,1-2H3/t15-/m1/s1
InChIKeyQEFQHIUJKTVFSA-OAHLLOKOSA-N
XLogP3.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(4-ethoxyphenyl)-6-methylcyclohex-2-en-1-one
CID 14914996
6-butyl-3-(4-ethoxyphenyl)cyclohex-2-en-1-one
CID 54046246
3-(4-ethoxyphenyl)cyclopent-2-en-1-one
CID 39240486
3-(4-butoxyphenyl)-6-methylcyclohex-2-en-1-one
CID 54007281
6-acetyl-3-(2-methylphenyl)cyclohex-2-en-1-one
CID 59072852
2-(4-ethoxyphenyl)cyclohexan-1-one
CID 62801107
10-(4-ethoxyphenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-3-carboxylic acid
CID 82030728
1-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]ethanone
CID 83982048
(2R)-3-acetyl-2-(4-ethoxyphenyl)-4-hydroxy-1,2-dihydropyrrol-5-one
CID 7236372
4-(4-ethoxyphenyl)benzamide
CID 163572533
(4-ethoxyphenyl) 2-methylprop-2-enoate
CID 54374861
N-ethyl-N-methyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenoxy]acetamide
CID 43309518

Frequently Asked Questions

What is the IUPAC name of (6R)-6-acetyl-3-(4-ethoxyphenyl)cyclohex-2-en-1-one?
The IUPAC name of (6R)-6-acetyl-3-(4-ethoxyphenyl)cyclohex-2-en-1-one (CID 765561) is (6R)-6-acetyl-3-(4-ethoxyphenyl)cyclohex-2-en-1-one.
What is the SMILES notation for (6R)-6-acetyl-3-(4-ethoxyphenyl)cyclohex-2-en-1-one?
The canonical SMILES for (6R)-6-acetyl-3-(4-ethoxyphenyl)cyclohex-2-en-1-one is CCOc1ccc(C2=CC(=O)[C@@H](C(C)=O)CC2)cc1.
What is the InChIKey of (6R)-6-acetyl-3-(4-ethoxyphenyl)cyclohex-2-en-1-one?
The InChIKey is QEFQHIUJKTVFSA-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H18O3/c1-3-19-14-7-4-12(5-8-14)13-6-9-15(11(2)17)16(18)10-13/h4-5,7-8,10,15H,3,6,9H2,1-2H3/t15-/m1/s1.
What are the key properties of (6R)-6-acetyl-3-(4-ethoxyphenyl)cyclohex-2-en-1-one?
(6R)-6-acetyl-3-(4-ethoxyphenyl)cyclohex-2-en-1-one has a molecular weight of 258.32 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-acetyl-3-(4-ethoxyphenyl)cyclohex-2-en-1-one is sourced from PubChem (CID 765561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).