ethyl 2-formyl-5-(3-methoxy-3-oxopropyl)benzoate

C14H16O5 — CID 134642024

IUPACethyl 2-formyl-5-(3-methoxy-3-oxopropyl)benzoate
SMILESCCOC(=O)c1cc(CCC(=O)OC)ccc1C=O
InChIInChI=1S/C14H16O5/c1-3-19-14(17)12-8-10(4-6-11(12)9-15)5-7-13(16)18-2/h4,6,8-9H,3,5,7H2,1-2H3
InChIKeyQTDDSIPLKCUHDC-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.78
Rot. Bonds6

About ethyl 2-formyl-5-(3-methoxy-3-oxopropyl)benzoate

ethyl 2-formyl-5-(3-methoxy-3-oxopropyl)benzoate (PubChem CID 134642024) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is ethyl 2-formyl-5-(3-methoxy-3-oxopropyl)benzoate.

Molecular Properties

Compound Nameethyl 2-formyl-5-(3-methoxy-3-oxopropyl)benzoate
PubChem CID134642024
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Nameethyl 2-formyl-5-(3-methoxy-3-oxopropyl)benzoate
SMILESCCOC(=O)c1cc(CCC(=O)OC)ccc1C=O
InChIInChI=1S/C14H16O5/c1-3-19-14(17)12-8-10(4-6-11(12)9-15)5-7-13(16)18-2/h4,6,8-9H,3,5,7H2,1-2H3
InChIKeyQTDDSIPLKCUHDC-UHFFFAOYSA-N
XLogP1.78
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(hydroxymethyl)-5-(3-methoxy-3-oxopropyl)benzoate
CID 134643845
ethyl 5-(3-bromopropyl)-2-formylbenzoate
CID 134642883
ethyl 5-fluoro-2-formylbenzoate
CID 124705480
3-(3-ethoxycarbonyl-4-methylphenyl)propanoic acid
CID 134633483
methyl 3-(4-formylphenyl)propanoate
CID 11063253
ethyl 2-(bromomethyl)-4-(3-ethoxy-3-oxopropyl)benzoate
CID 134649746
ethyl 5-iodo-2-(3-methoxy-3-oxopropyl)benzoate
CID 134644712
methyl 3-(3,4-diaminophenyl)propanoate
CID 122514005
3-(4-bromo-3-ethoxycarbonylphenyl)propanoic acid
CID 134631967
methyl 3-(4-ethenyl-3-fluorophenyl)propanoate
CID 167531141
methyl 3-(3-hydroxy-4-methylphenyl)propanoate
CID 20742465
ethyl 3-(bromomethyl)-5-(3-methoxy-3-oxopropyl)benzoate
CID 134648734

Frequently Asked Questions

What is the IUPAC name of ethyl 2-formyl-5-(3-methoxy-3-oxopropyl)benzoate?
The IUPAC name of ethyl 2-formyl-5-(3-methoxy-3-oxopropyl)benzoate (CID 134642024) is ethyl 2-formyl-5-(3-methoxy-3-oxopropyl)benzoate.
What is the SMILES notation for ethyl 2-formyl-5-(3-methoxy-3-oxopropyl)benzoate?
The canonical SMILES for ethyl 2-formyl-5-(3-methoxy-3-oxopropyl)benzoate is CCOC(=O)c1cc(CCC(=O)OC)ccc1C=O.
What is the InChIKey of ethyl 2-formyl-5-(3-methoxy-3-oxopropyl)benzoate?
The InChIKey is QTDDSIPLKCUHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5/c1-3-19-14(17)12-8-10(4-6-11(12)9-15)5-7-13(16)18-2/h4,6,8-9H,3,5,7H2,1-2H3.
What are the key properties of ethyl 2-formyl-5-(3-methoxy-3-oxopropyl)benzoate?
ethyl 2-formyl-5-(3-methoxy-3-oxopropyl)benzoate has a molecular weight of 264.28 g/mol, XLogP of 1.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-formyl-5-(3-methoxy-3-oxopropyl)benzoate is sourced from PubChem (CID 134642024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).