ethyl 3-ethoxy-4-(2-oxopropyl)benzoate

C14H18O4 — CID 134642967

IUPACethyl 3-ethoxy-4-(2-oxopropyl)benzoate
SMILESCCOC(=O)c1ccc(CC(C)=O)c(OCC)c1
InChIInChI=1S/C14H18O4/c1-4-17-13-9-12(14(16)18-5-2)7-6-11(13)8-10(3)15/h6-7,9H,4-5,8H2,1-3H3
InChIKeyAHTLHFHLFLEVOA-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.39
Rot. Bonds6

About ethyl 3-ethoxy-4-(2-oxopropyl)benzoate

ethyl 3-ethoxy-4-(2-oxopropyl)benzoate (PubChem CID 134642967) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is ethyl 3-ethoxy-4-(2-oxopropyl)benzoate.

Molecular Properties

Compound Nameethyl 3-ethoxy-4-(2-oxopropyl)benzoate
PubChem CID134642967
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Nameethyl 3-ethoxy-4-(2-oxopropyl)benzoate
SMILESCCOC(=O)c1ccc(CC(C)=O)c(OCC)c1
InChIInChI=1S/C14H18O4/c1-4-17-13-9-12(14(16)18-5-2)7-6-11(13)8-10(3)15/h6-7,9H,4-5,8H2,1-3H3
InChIKeyAHTLHFHLFLEVOA-UHFFFAOYSA-N
XLogP2.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3,4-diethoxybenzoate
CID 586407
ethyl 3-bromo-4-(2-oxopropyl)benzoate
CID 134632847
ethyl 4-(1-bromo-2-oxopropyl)-3-ethoxybenzoate
CID 134641262
ethyl 6-ethoxy-5-(2-ethoxy-6-ethoxycarbonylnaphthalen-1-yl)naphthalene-2-carboxylate
CID 166059456
ethyl 3-(dimethylcarbamoyl)-4-ethoxybenzoate
CID 68872362
ethyl 4-ethoxyquinoline-7-carboxylate
CID 91667888
ethyl 3,4-bis(ethoxycarbonyloxy)benzoate
CID 166550194
2-(2-ethoxy-4-methylphenyl)acetamide
CID 146656384
diethyl 2-hydroperoxybenzene-1,4-dicarboxylate
CID 174358590
ethyl 4-ethyl-3-(3-oxopropyl)benzoate
CID 134641777
ethyl 4-(3-bromopropanoyl)-3-ethoxybenzoate
CID 134642950
3-(4-ethoxycarbonyl-2-methoxyphenyl)propanoic acid
CID 134641089

Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethoxy-4-(2-oxopropyl)benzoate?
The IUPAC name of ethyl 3-ethoxy-4-(2-oxopropyl)benzoate (CID 134642967) is ethyl 3-ethoxy-4-(2-oxopropyl)benzoate.
What is the SMILES notation for ethyl 3-ethoxy-4-(2-oxopropyl)benzoate?
The canonical SMILES for ethyl 3-ethoxy-4-(2-oxopropyl)benzoate is CCOC(=O)c1ccc(CC(C)=O)c(OCC)c1.
What is the InChIKey of ethyl 3-ethoxy-4-(2-oxopropyl)benzoate?
The InChIKey is AHTLHFHLFLEVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-4-17-13-9-12(14(16)18-5-2)7-6-11(13)8-10(3)15/h6-7,9H,4-5,8H2,1-3H3.
What are the key properties of ethyl 3-ethoxy-4-(2-oxopropyl)benzoate?
ethyl 3-ethoxy-4-(2-oxopropyl)benzoate has a molecular weight of 250.29 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethoxy-4-(2-oxopropyl)benzoate is sourced from PubChem (CID 134642967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).