ethyl 2-(3,4-dimethoxybenzoyl)pentanoate

C16H22O5 — CID 83038880

IUPACethyl 2-(3,4-dimethoxybenzoyl)pentanoate
SMILESCCCC(C(=O)OCC)C(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C16H22O5/c1-5-7-12(16(18)21-6-2)15(17)11-8-9-13(19-3)14(10-11)20-4/h8-10,12H,5-7H2,1-4H3
InChIKeyWLCKAADIYXXAAT-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.87
Rot. Bonds8

About ethyl 2-(3,4-dimethoxybenzoyl)pentanoate

ethyl 2-(3,4-dimethoxybenzoyl)pentanoate (PubChem CID 83038880) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is ethyl 2-(3,4-dimethoxybenzoyl)pentanoate.

Molecular Properties

Compound Nameethyl 2-(3,4-dimethoxybenzoyl)pentanoate
PubChem CID83038880
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Nameethyl 2-(3,4-dimethoxybenzoyl)pentanoate
SMILESCCCC(C(=O)OCC)C(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C16H22O5/c1-5-7-12(16(18)21-6-2)15(17)11-8-9-13(19-3)14(10-11)20-4/h8-10,12H,5-7H2,1-4H3
InChIKeyWLCKAADIYXXAAT-UHFFFAOYSA-N
XLogP2.87
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3,4-dimethoxybenzoyl)-5-oxo-5-phenylpentanoate
CID 19002344
2-(aminomethyl)-1-(3,4-dimethoxyphenyl)pentan-1-one
CID 116574532
2-bromo-1-(3,4-dimethoxyphenyl)pentan-1-one
CID 11514957
ethyl 2-(4-fluoro-3-methylbenzoyl)pentanoate
CID 83049789
2-(2-amino-4-methylphenoxy)-1-(3,4-dimethoxyphenyl)pentan-1-one
CID 46307864
1-(3,4-dimethoxyphenyl)-2-methylpropan-1-one
CID 26422
methyl 2-(4-fluoro-3-methoxybenzoyl)hexanoate
CID 107922788
1-(3,4-dimethoxyphenyl)-2-pyrrolidin-1-ylpentan-1-one;hydrochloride
CID 11716875
ethyl 2-(2-ethoxybenzoyl)pentanoate
CID 83043540
1,2-bis(3-ethoxy-4-methoxyphenyl)ethane-1,2-dione
CID 126457801
diethyl 2-[2-(4-methoxy-3-phenylmethoxyphenyl)-2-oxoethyl]propanedioate
CID 102243693
2-(4-carbamothioyl-2-methoxyphenoxy)pentanoic acid
CID 83041877

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,4-dimethoxybenzoyl)pentanoate?
The IUPAC name of ethyl 2-(3,4-dimethoxybenzoyl)pentanoate (CID 83038880) is ethyl 2-(3,4-dimethoxybenzoyl)pentanoate.
What is the SMILES notation for ethyl 2-(3,4-dimethoxybenzoyl)pentanoate?
The canonical SMILES for ethyl 2-(3,4-dimethoxybenzoyl)pentanoate is CCCC(C(=O)OCC)C(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl 2-(3,4-dimethoxybenzoyl)pentanoate?
The InChIKey is WLCKAADIYXXAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5/c1-5-7-12(16(18)21-6-2)15(17)11-8-9-13(19-3)14(10-11)20-4/h8-10,12H,5-7H2,1-4H3.
What are the key properties of ethyl 2-(3,4-dimethoxybenzoyl)pentanoate?
ethyl 2-(3,4-dimethoxybenzoyl)pentanoate has a molecular weight of 294.35 g/mol, XLogP of 2.87, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,4-dimethoxybenzoyl)pentanoate is sourced from PubChem (CID 83038880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).