ethyl 5-acetyl-2-methoxybenzoate

C12H14O4 — CID 97035919

IUPACethyl 5-acetyl-2-methoxybenzoate
SMILESCCOC(=O)c1cc(C(C)=O)ccc1OC
InChIInChI=1S/C12H14O4/c1-4-16-12(14)10-7-9(8(2)13)5-6-11(10)15-3/h5-7H,4H2,1-3H3
InChIKeyFODNAOGTHHOUAE-UHFFFAOYSA-N
MW222.24 g/mol
LogP2.07
Rot. Bonds4

About ethyl 5-acetyl-2-methoxybenzoate

ethyl 5-acetyl-2-methoxybenzoate (PubChem CID 97035919) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is ethyl 5-acetyl-2-methoxybenzoate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-methoxybenzoate
PubChem CID97035919
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Nameethyl 5-acetyl-2-methoxybenzoate
SMILESCCOC(=O)c1cc(C(C)=O)ccc1OC
InChIInChI=1S/C12H14O4/c1-4-16-12(14)10-7-9(8(2)13)5-6-11(10)15-3/h5-7H,4H2,1-3H3
InChIKeyFODNAOGTHHOUAE-UHFFFAOYSA-N
XLogP2.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-amino-2-methoxybenzoate
CID 22180184
ethyl 5-(hydroxymethyl)-2-methoxybenzoate
CID 131750236
ethyl 5-ethenyl-2-methoxybenzoate
CID 172649040
ethyl 5-cyano-2-methoxybenzoate
CID 117275313
methyl 3-acetyl-4-methoxybenzoate
CID 10798398
ethyl 4,5-diiodo-2-methoxybenzoate
CID 134644512
bis(4-acetyl-2-nitrosophenyl) 4-methoxybenzene-1,3-dicarboxylate
CID 71516881
ethyl 3-acetylbenzoate
CID 11298463
ethyl 3,4-dimethoxy-2-methylbenzoate
CID 23043983
(5-acetyl-2-methoxyphenyl)methyl 2,3-dimethylbenzoate
CID 2425031
(5-acetyl-2-methoxyphenyl)methyl-diethylazanium
CID 6943942
ethyl 2-[(5-acetyl-2-methoxyphenyl)methylsulfonyl]acetate
CID 60730472

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-methoxybenzoate?
The IUPAC name of ethyl 5-acetyl-2-methoxybenzoate (CID 97035919) is ethyl 5-acetyl-2-methoxybenzoate.
What is the SMILES notation for ethyl 5-acetyl-2-methoxybenzoate?
The canonical SMILES for ethyl 5-acetyl-2-methoxybenzoate is CCOC(=O)c1cc(C(C)=O)ccc1OC.
What is the InChIKey of ethyl 5-acetyl-2-methoxybenzoate?
The InChIKey is FODNAOGTHHOUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-4-16-12(14)10-7-9(8(2)13)5-6-11(10)15-3/h5-7H,4H2,1-3H3.
What are the key properties of ethyl 5-acetyl-2-methoxybenzoate?
ethyl 5-acetyl-2-methoxybenzoate has a molecular weight of 222.24 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-methoxybenzoate is sourced from PubChem (CID 97035919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).