ethyl 3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate

C13H14O4 — CID 101233550

IUPACethyl 3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate
SMILESCCOC(=O)c1cccc(/C=C/C(=O)OC)c1
InChIInChI=1S/C13H14O4/c1-3-17-13(15)11-6-4-5-10(9-11)7-8-12(14)16-2/h4-9H,3H2,1-2H3/b8-7+
InChIKeyPVIWOZSUWXVYAZ-BQYQJAHWSA-N
MW234.25 g/mol
LogP2.05
Rot. Bonds4

About ethyl 3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate

ethyl 3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate (PubChem CID 101233550) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is ethyl 3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate
PubChem CID101233550
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Nameethyl 3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate
SMILESCCOC(=O)c1cccc(/C=C/C(=O)OC)c1
InChIInChI=1S/C13H14O4/c1-3-17-13(15)11-6-4-5-10(9-11)7-8-12(14)16-2/h4-9H,3H2,1-2H3/b8-7+
InChIKeyPVIWOZSUWXVYAZ-BQYQJAHWSA-N
XLogP2.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(3-ethoxy-3-oxoprop-1-enyl)benzoate
CID 54092134
tert-butyl 3-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoate
CID 86585772
3-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoic acid
CID 10489084
methyl (Z)-3-(3-ethylphenyl)prop-2-enoate
CID 97305033
methyl (E)-3-(3-carbonochloridoylphenyl)prop-2-enoate
CID 12046535
ethyl 3-(3-chloroprop-1-enyl)benzoate
CID 169477820
ethyl 3-[2-(3,4-dihydroxyphenyl)ethenyl]benzoate
CID 68979803
ethyl 3-(4-sulfanylbut-1-enyl)benzoate
CID 170478856
diethyl benzene-1,3-dicarboxylate
CID 12491
ethane;methyl (E)-3-(3-aminophenyl)prop-2-enoate
CID 144922211
ethyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 5373781
methyl (E)-3-[3-(aminomethyl)phenyl]prop-2-enoate;hydrochloride
CID 66927514

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate?
The IUPAC name of ethyl 3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate (CID 101233550) is ethyl 3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for ethyl 3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for ethyl 3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate is CCOC(=O)c1cccc(/C=C/C(=O)OC)c1.
What is the InChIKey of ethyl 3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate?
The InChIKey is PVIWOZSUWXVYAZ-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H14O4/c1-3-17-13(15)11-6-4-5-10(9-11)7-8-12(14)16-2/h4-9H,3H2,1-2H3/b8-7+.
What are the key properties of ethyl 3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate?
ethyl 3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate has a molecular weight of 234.25 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 101233550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).