ethyl 3-ethoxy-5-propanoylbenzoate

C14H18O4 — CID 134642064

IUPACethyl 3-ethoxy-5-propanoylbenzoate
SMILESCCOC(=O)c1cc(OCC)cc(C(=O)CC)c1
InChIInChI=1S/C14H18O4/c1-4-13(15)10-7-11(14(16)18-6-3)9-12(8-10)17-5-2/h7-9H,4-6H2,1-3H3
InChIKeyRVCSHTMSUBIJCO-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.85
Rot. Bonds6

About ethyl 3-ethoxy-5-propanoylbenzoate

ethyl 3-ethoxy-5-propanoylbenzoate (PubChem CID 134642064) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is ethyl 3-ethoxy-5-propanoylbenzoate.

Molecular Properties

Compound Nameethyl 3-ethoxy-5-propanoylbenzoate
PubChem CID134642064
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Nameethyl 3-ethoxy-5-propanoylbenzoate
SMILESCCOC(=O)c1cc(OCC)cc(C(=O)CC)c1
InChIInChI=1S/C14H18O4/c1-4-13(15)10-7-11(14(16)18-6-3)9-12(8-10)17-5-2/h7-9H,4-6H2,1-3H3
InChIKeyRVCSHTMSUBIJCO-UHFFFAOYSA-N
XLogP2.85
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 ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(3-chloropropanoyl)-5-ethoxybenzoate
CID 134642963
ethyl 3-amino-5-ethoxybenzoate
CID 58424919
ethyl 3-iodo-5-propanoylbenzoate
CID 134641129
ethyl 3-methylsulfanyl-5-propanoylbenzoate
CID 134641941
ethyl 3-nitro-5-propanoylbenzoate
CID 134644321
1-[3-(difluoromethyl)-5-ethoxyphenyl]propan-1-one
CID 118813186
1-[3-ethoxy-5-(pentafluoro-λ6-sulfanyl)phenyl]propan-1-one
CID 58136949
2-methylpropyl 3,5-diethoxybenzoate
CID 139818503
ethyl 3-bromo-5-[2-(3-bromo-5-ethoxycarbonylphenoxy)ethoxy]benzoate
CID 171595459
diethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 11393300
ethyl 3-(3-bromopropanoyl)-5-(difluoromethoxy)benzoate
CID 134641311
(2-ethoxy-2-oxoethyl) 3-amino-5-ethoxybenzoate
CID 81092527

Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethoxy-5-propanoylbenzoate?
The IUPAC name of ethyl 3-ethoxy-5-propanoylbenzoate (CID 134642064) is ethyl 3-ethoxy-5-propanoylbenzoate.
What is the SMILES notation for ethyl 3-ethoxy-5-propanoylbenzoate?
The canonical SMILES for ethyl 3-ethoxy-5-propanoylbenzoate is CCOC(=O)c1cc(OCC)cc(C(=O)CC)c1.
What is the InChIKey of ethyl 3-ethoxy-5-propanoylbenzoate?
The InChIKey is RVCSHTMSUBIJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-4-13(15)10-7-11(14(16)18-6-3)9-12(8-10)17-5-2/h7-9H,4-6H2,1-3H3.
What are the key properties of ethyl 3-ethoxy-5-propanoylbenzoate?
ethyl 3-ethoxy-5-propanoylbenzoate has a molecular weight of 250.29 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethoxy-5-propanoylbenzoate is sourced from PubChem (CID 134642064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).