(4-ethoxy-3-methyl-2-oxo-1-phenylcyclohex-3-en-1-yl) acetate

C17H20O4 — CID 11403494

IUPAC(4-ethoxy-3-methyl-2-oxo-1-phenylcyclohex-3-en-1-yl) acetate
SMILESCCOC1=C(C)C(=O)C(OC(C)=O)(c2ccccc2)CC1
InChIInChI=1S/C17H20O4/c1-4-20-15-10-11-17(21-13(3)18,16(19)12(15)2)14-8-6-5-7-9-14/h5-9H,4,10-11H2,1-3H3
InChIKeyPGFLCHXDXJQMFY-UHFFFAOYSA-N
MW288.34 g/mol
LogP3.12
Rot. Bonds4

About (4-ethoxy-3-methyl-2-oxo-1-phenylcyclohex-3-en-1-yl) acetate

(4-ethoxy-3-methyl-2-oxo-1-phenylcyclohex-3-en-1-yl) acetate (PubChem CID 11403494) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is (4-ethoxy-3-methyl-2-oxo-1-phenylcyclohex-3-en-1-yl) acetate.

Molecular Properties

Compound Name(4-ethoxy-3-methyl-2-oxo-1-phenylcyclohex-3-en-1-yl) acetate
PubChem CID11403494
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name(4-ethoxy-3-methyl-2-oxo-1-phenylcyclohex-3-en-1-yl) acetate
SMILESCCOC1=C(C)C(=O)C(OC(C)=O)(c2ccccc2)CC1
InChIInChI=1S/C17H20O4/c1-4-20-15-10-11-17(21-13(3)18,16(19)12(15)2)14-8-6-5-7-9-14/h5-9H,4,10-11H2,1-3H3
InChIKeyPGFLCHXDXJQMFY-UHFFFAOYSA-N
XLogP3.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1-phenylcyclopropyl) acetate
CID 121216912
[(4R)-1,3,3-trimethyl-4-phenylpiperidin-4-yl] acetate
CID 708780
ethyl 3-(4-oxo-1-phenylcyclohexyl)prop-2-enoate
CID 54379708
(4-ethoxyphenyl)-(1-phenylcyclobutyl)methanone
CID 63410078
ethyl (3aR,6aR)-6a-acetyloxy-2,2-diphenyl-3,4,5,6-tetrahydrocyclopenta[b]furan-3a-carboxylate
CID 10475728
(4-ethoxyanilino) acetate
CID 71333792
(1-phenylsulfanylcyclopropyl) acetate
CID 10954773
ethyl acetate;toluene
CID 66707740
ethyl acetate;toluene
CID 70093554
1-(4-ethoxyphenyl)cycloheptane-1-carboxylic acid
CID 28937797
2-ethoxy-1-(1-phenylcyclopentyl)ethanone
CID 79567147
diphenylmethanimine;ethyl acetate
CID 174383582

Frequently Asked Questions

What is the IUPAC name of (4-ethoxy-3-methyl-2-oxo-1-phenylcyclohex-3-en-1-yl) acetate?
The IUPAC name of (4-ethoxy-3-methyl-2-oxo-1-phenylcyclohex-3-en-1-yl) acetate (CID 11403494) is (4-ethoxy-3-methyl-2-oxo-1-phenylcyclohex-3-en-1-yl) acetate.
What is the SMILES notation for (4-ethoxy-3-methyl-2-oxo-1-phenylcyclohex-3-en-1-yl) acetate?
The canonical SMILES for (4-ethoxy-3-methyl-2-oxo-1-phenylcyclohex-3-en-1-yl) acetate is CCOC1=C(C)C(=O)C(OC(C)=O)(c2ccccc2)CC1.
What is the InChIKey of (4-ethoxy-3-methyl-2-oxo-1-phenylcyclohex-3-en-1-yl) acetate?
The InChIKey is PGFLCHXDXJQMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4/c1-4-20-15-10-11-17(21-13(3)18,16(19)12(15)2)14-8-6-5-7-9-14/h5-9H,4,10-11H2,1-3H3.
What are the key properties of (4-ethoxy-3-methyl-2-oxo-1-phenylcyclohex-3-en-1-yl) acetate?
(4-ethoxy-3-methyl-2-oxo-1-phenylcyclohex-3-en-1-yl) acetate has a molecular weight of 288.34 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxy-3-methyl-2-oxo-1-phenylcyclohex-3-en-1-yl) acetate is sourced from PubChem (CID 11403494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).