ethyl 2-[1-(3-methoxyphenyl)-2-oxocyclohexyl]acetate

C17H22O4 — CID 12838404

IUPACethyl 2-[1-(3-methoxyphenyl)-2-oxocyclohexyl]acetate
SMILESCCOC(=O)CC1(c2cccc(OC)c2)CCCCC1=O
InChIInChI=1S/C17H22O4/c1-3-21-16(19)12-17(10-5-4-9-15(17)18)13-7-6-8-14(11-13)20-2/h6-8,11H,3-5,9-10,12H2,1-2H3
InChIKeyXIAYIHJKGNBZON-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.03
Rot. Bonds5

About ethyl 2-[1-(3-methoxyphenyl)-2-oxocyclohexyl]acetate

ethyl 2-[1-(3-methoxyphenyl)-2-oxocyclohexyl]acetate (PubChem CID 12838404) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is ethyl 2-[1-(3-methoxyphenyl)-2-oxocyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-(3-methoxyphenyl)-2-oxocyclohexyl]acetate
PubChem CID12838404
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Nameethyl 2-[1-(3-methoxyphenyl)-2-oxocyclohexyl]acetate
SMILESCCOC(=O)CC1(c2cccc(OC)c2)CCCCC1=O
InChIInChI=1S/C17H22O4/c1-3-21-16(19)12-17(10-5-4-9-15(17)18)13-7-6-8-14(11-13)20-2/h6-8,11H,3-5,9-10,12H2,1-2H3
InChIKeyXIAYIHJKGNBZON-UHFFFAOYSA-N
XLogP3.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[1-(3-methoxyphenyl)-2-oxocycloheptyl]acetate
CID 23345431
(2S)-2-(3-methoxyphenyl)-2-prop-2-enylcyclohexan-1-one
CID 135043755
2-(3-methoxyphenyl)-2-methylcyclohexan-1-one
CID 20571960
2-(3-methoxyphenyl)-2-methylcyclopentan-1-one
CID 14565708
N-(2-amino-2-methylpropyl)-1-(3-methoxyphenyl)cyclopentane-1-carboxamide
CID 119627481
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CID 101340155
ethyl 2-(3-methoxyphenyl)oxirane-2-carboxylate
CID 174756675
6-bromo-2-(3-methoxyphenyl)-2-propylcyclohexan-1-one
CID 67096197
N-(2-aminoethyl)-1-(3-methoxyphenyl)cyclopentane-1-carboxamide
CID 119383272
2-[1-(3-methoxyphenyl)cyclopropyl]acetic acid
CID 82077265
ethyl 2-[1-(3-methoxyphenyl)-3-oxodiazepan-1-ium-1-yl]acetate
CID 23345432
diethyl 2-[(2-oxo-1-phenylcyclopentyl)methyl]propanedioate
CID 132820039

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(3-methoxyphenyl)-2-oxocyclohexyl]acetate?
The IUPAC name of ethyl 2-[1-(3-methoxyphenyl)-2-oxocyclohexyl]acetate (CID 12838404) is ethyl 2-[1-(3-methoxyphenyl)-2-oxocyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[1-(3-methoxyphenyl)-2-oxocyclohexyl]acetate?
The canonical SMILES for ethyl 2-[1-(3-methoxyphenyl)-2-oxocyclohexyl]acetate is CCOC(=O)CC1(c2cccc(OC)c2)CCCCC1=O.
What is the InChIKey of ethyl 2-[1-(3-methoxyphenyl)-2-oxocyclohexyl]acetate?
The InChIKey is XIAYIHJKGNBZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4/c1-3-21-16(19)12-17(10-5-4-9-15(17)18)13-7-6-8-14(11-13)20-2/h6-8,11H,3-5,9-10,12H2,1-2H3.
What are the key properties of ethyl 2-[1-(3-methoxyphenyl)-2-oxocyclohexyl]acetate?
ethyl 2-[1-(3-methoxyphenyl)-2-oxocyclohexyl]acetate has a molecular weight of 290.36 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(3-methoxyphenyl)-2-oxocyclohexyl]acetate is sourced from PubChem (CID 12838404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).