acetyl 3-(2-ethoxy-2-oxoethoxy)benzoate

C13H14O6 — CID 169229765

IUPACacetyl 3-(2-ethoxy-2-oxoethoxy)benzoate
SMILESCCOC(=O)COc1cccc(C(=O)OC(C)=O)c1
InChIInChI=1S/C13H14O6/c1-3-17-12(15)8-18-11-6-4-5-10(7-11)13(16)19-9(2)14/h4-7H,3,8H2,1-2H3
InChIKeyGNMQNBAVXXVCMN-UHFFFAOYSA-N
MW266.25 g/mol
LogP1.33
Rot. Bonds5

About acetyl 3-(2-ethoxy-2-oxoethoxy)benzoate

acetyl 3-(2-ethoxy-2-oxoethoxy)benzoate (PubChem CID 169229765) has the molecular formula C13H14O6 and a molecular weight of 266.25 g/mol. Its IUPAC name is acetyl 3-(2-ethoxy-2-oxoethoxy)benzoate.

Molecular Properties

Compound Nameacetyl 3-(2-ethoxy-2-oxoethoxy)benzoate
PubChem CID169229765
Molecular FormulaC13H14O6
Molecular Weight266.25 g/mol
Exact Mass266.08
IUPAC Nameacetyl 3-(2-ethoxy-2-oxoethoxy)benzoate
SMILESCCOC(=O)COc1cccc(C(=O)OC(C)=O)c1
InChIInChI=1S/C13H14O6/c1-3-17-12(15)8-18-11-6-4-5-10(7-11)13(16)19-9(2)14/h4-7H,3,8H2,1-2H3
InChIKeyGNMQNBAVXXVCMN-UHFFFAOYSA-N
XLogP1.33
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

acetyl 3-propoxybenzoate
CID 54339605
ethyl 2-[3-(2-iodoethylcarbamoyl)phenoxy]acetate
CID 129027228
ethyl 2-[3-(2-oxopropyl)phenoxy]acetate
CID 59846798
ethyl 5-(3-acetylphenoxy)-4-oxopentanoate
CID 103484965
ethyl 2-[3-(2-methylpropoxy)phenoxy]acetate
CID 86689297
ethyl 2-[3,5-bis(2-ethoxy-2-oxoethoxy)phenoxy]acetate
CID 71361550
ethyl 2-[3-(methylaminomethyl)phenoxy]acetate
CID 60882222
methyl 3-ethoxybenzoate
CID 3267781
ethyl 2-[3-(methanesulfonamido)phenoxy]acetate
CID 60749083
(4-ethylphenyl) 2-(3-acetylphenoxy)acetate
CID 78769344
propyl 2-(3-methylphenoxy)acetate
CID 78907736
diethyl benzene-1,3-dicarboxylate
CID 12491

Frequently Asked Questions

What is the IUPAC name of acetyl 3-(2-ethoxy-2-oxoethoxy)benzoate?
The IUPAC name of acetyl 3-(2-ethoxy-2-oxoethoxy)benzoate (CID 169229765) is acetyl 3-(2-ethoxy-2-oxoethoxy)benzoate.
What is the SMILES notation for acetyl 3-(2-ethoxy-2-oxoethoxy)benzoate?
The canonical SMILES for acetyl 3-(2-ethoxy-2-oxoethoxy)benzoate is CCOC(=O)COc1cccc(C(=O)OC(C)=O)c1.
What is the InChIKey of acetyl 3-(2-ethoxy-2-oxoethoxy)benzoate?
The InChIKey is GNMQNBAVXXVCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O6/c1-3-17-12(15)8-18-11-6-4-5-10(7-11)13(16)19-9(2)14/h4-7H,3,8H2,1-2H3.
What are the key properties of acetyl 3-(2-ethoxy-2-oxoethoxy)benzoate?
acetyl 3-(2-ethoxy-2-oxoethoxy)benzoate has a molecular weight of 266.25 g/mol, XLogP of 1.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 3-(2-ethoxy-2-oxoethoxy)benzoate is sourced from PubChem (CID 169229765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).