ethyl 2-(3-methoxyphenyl)-3-oxooctanoate

C17H24O4 — CID 54216163

IUPACethyl 2-(3-methoxyphenyl)-3-oxooctanoate
SMILESCCCCCC(=O)C(C(=O)OCC)c1cccc(OC)c1
InChIInChI=1S/C17H24O4/c1-4-6-7-11-15(18)16(17(19)21-5-2)13-9-8-10-14(12-13)20-3/h8-10,12,16H,4-7,11H2,1-3H3
InChIKeyPZIFPFNWFSPALZ-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.49
Rot. Bonds9

About ethyl 2-(3-methoxyphenyl)-3-oxooctanoate

ethyl 2-(3-methoxyphenyl)-3-oxooctanoate (PubChem CID 54216163) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is ethyl 2-(3-methoxyphenyl)-3-oxooctanoate.

Molecular Properties

Compound Nameethyl 2-(3-methoxyphenyl)-3-oxooctanoate
PubChem CID54216163
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Nameethyl 2-(3-methoxyphenyl)-3-oxooctanoate
SMILESCCCCCC(=O)C(C(=O)OCC)c1cccc(OC)c1
InChIInChI=1S/C17H24O4/c1-4-6-7-11-15(18)16(17(19)21-5-2)13-9-8-10-14(12-13)20-3/h8-10,12,16H,4-7,11H2,1-3H3
InChIKeyPZIFPFNWFSPALZ-UHFFFAOYSA-N
XLogP3.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 124675003
ethyl 2-(3-methoxyphenoxy)-2-phenylacetate
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ethyl 2-(3-methoxyphenyl)-3-(4-methylsulfonylphenyl)-3-oxopropanoate
CID 68791197
(1R)-1-(3-methoxyphenyl)hexan-1-amine
CID 94505781
(1S)-1-(3-methoxyphenyl)hexan-1-amine;hydrochloride
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ethyl 4-chloro-4-(3-methoxyphenyl)butanoate
CID 82366901
N-butyl-3-(3-methoxyphenyl)-N-methylbutanamide
CID 110675714
1-(3-methoxyphenyl)tetradecan-1-one
CID 146007363
butyl 2-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]acetate
CID 81373195
1-(3-methoxyphenyl)heptan-2-one
CID 61056670
4-(3-methoxyphenyl)-3-methyloctane-2,5-dione
CID 70564422

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-methoxyphenyl)-3-oxooctanoate?
The IUPAC name of ethyl 2-(3-methoxyphenyl)-3-oxooctanoate (CID 54216163) is ethyl 2-(3-methoxyphenyl)-3-oxooctanoate.
What is the SMILES notation for ethyl 2-(3-methoxyphenyl)-3-oxooctanoate?
The canonical SMILES for ethyl 2-(3-methoxyphenyl)-3-oxooctanoate is CCCCCC(=O)C(C(=O)OCC)c1cccc(OC)c1.
What is the InChIKey of ethyl 2-(3-methoxyphenyl)-3-oxooctanoate?
The InChIKey is PZIFPFNWFSPALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-4-6-7-11-15(18)16(17(19)21-5-2)13-9-8-10-14(12-13)20-3/h8-10,12,16H,4-7,11H2,1-3H3.
What are the key properties of ethyl 2-(3-methoxyphenyl)-3-oxooctanoate?
ethyl 2-(3-methoxyphenyl)-3-oxooctanoate has a molecular weight of 292.38 g/mol, XLogP of 3.49, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methoxyphenyl)-3-oxooctanoate is sourced from PubChem (CID 54216163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).