ethyl 2-(2-ethoxybenzoyl)pentanoate

C16H22O4 — CID 83043540

IUPACethyl 2-(2-ethoxybenzoyl)pentanoate
SMILESCCCC(C(=O)OCC)C(=O)c1ccccc1OCC
InChIInChI=1S/C16H22O4/c1-4-9-13(16(18)20-6-3)15(17)12-10-7-8-11-14(12)19-5-2/h7-8,10-11,13H,4-6,9H2,1-3H3
InChIKeyVRSURIGXYAJYAJ-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.25
Rot. Bonds8

About ethyl 2-(2-ethoxybenzoyl)pentanoate

ethyl 2-(2-ethoxybenzoyl)pentanoate (PubChem CID 83043540) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is ethyl 2-(2-ethoxybenzoyl)pentanoate.

Molecular Properties

Compound Nameethyl 2-(2-ethoxybenzoyl)pentanoate
PubChem CID83043540
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Nameethyl 2-(2-ethoxybenzoyl)pentanoate
SMILESCCCC(C(=O)OCC)C(=O)c1ccccc1OCC
InChIInChI=1S/C16H22O4/c1-4-9-13(16(18)20-6-3)15(17)12-10-7-8-11-14(12)19-5-2/h7-8,10-11,13H,4-6,9H2,1-3H3
InChIKeyVRSURIGXYAJYAJ-UHFFFAOYSA-N
XLogP3.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-ethoxycarbonylpentanoyl)benzoic acid
CID 166524347
1-(2-ethoxyphenyl)-2-methoxypentan-1-one
CID 116708029
2-amino-1-(2-ethoxyphenyl)butan-1-one
CID 116583912
1-(2-ethoxyphenyl)-2-methylpropan-1-one
CID 62800406
2-ethoxy-N-[(2R)-pentan-2-yl]benzamide
CID 1234495
2-(aminomethyl)-1-(2-ethoxyphenyl)-3-methylbutan-1-one
CID 116573817
1-(2-ethoxyphenyl)-3-ethyl-2-hydroxypentan-1-one
CID 103458596
1-(2-ethoxyphenyl)-2-hydroxy-2-phenylethanone
CID 22096604
2-ethoxybenzoic acid;zinc
CID 172723273
2-ethoxybenzoyl bromide
CID 19426336
2-ethoxybenzenecarboperoxoic acid
CID 22314606
[(2R)-1-amino-1-oxopropan-2-yl] 2-ethoxybenzoate
CID 8606844

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-ethoxybenzoyl)pentanoate?
The IUPAC name of ethyl 2-(2-ethoxybenzoyl)pentanoate (CID 83043540) is ethyl 2-(2-ethoxybenzoyl)pentanoate.
What is the SMILES notation for ethyl 2-(2-ethoxybenzoyl)pentanoate?
The canonical SMILES for ethyl 2-(2-ethoxybenzoyl)pentanoate is CCCC(C(=O)OCC)C(=O)c1ccccc1OCC.
What is the InChIKey of ethyl 2-(2-ethoxybenzoyl)pentanoate?
The InChIKey is VRSURIGXYAJYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-4-9-13(16(18)20-6-3)15(17)12-10-7-8-11-14(12)19-5-2/h7-8,10-11,13H,4-6,9H2,1-3H3.
What are the key properties of ethyl 2-(2-ethoxybenzoyl)pentanoate?
ethyl 2-(2-ethoxybenzoyl)pentanoate has a molecular weight of 278.35 g/mol, XLogP of 3.25, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-ethoxybenzoyl)pentanoate is sourced from PubChem (CID 83043540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).