dimethyl 2-[(E)-3-oxo-1-phenylprop-1-en-2-yl]propanedioate

C14H14O5 — CID 101430340

IUPACdimethyl 2-[(E)-3-oxo-1-phenylprop-1-en-2-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)/C(C=O)=C\c1ccccc1
InChIInChI=1S/C14H14O5/c1-18-13(16)12(14(17)19-2)11(9-15)8-10-6-4-3-5-7-10/h3-9,12H,1-2H3/b11-8-
InChIKeyPQENUIYQDCAXHV-FLIBITNWSA-N
MW262.26 g/mol
LogP1.23
Rot. Bonds5

About dimethyl 2-[(E)-3-oxo-1-phenylprop-1-en-2-yl]propanedioate

dimethyl 2-[(E)-3-oxo-1-phenylprop-1-en-2-yl]propanedioate (PubChem CID 101430340) has the molecular formula C14H14O5 and a molecular weight of 262.26 g/mol. Its IUPAC name is dimethyl 2-[(E)-3-oxo-1-phenylprop-1-en-2-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-3-oxo-1-phenylprop-1-en-2-yl]propanedioate
PubChem CID101430340
Molecular FormulaC14H14O5
Molecular Weight262.26 g/mol
Exact Mass262.08
IUPAC Namedimethyl 2-[(E)-3-oxo-1-phenylprop-1-en-2-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)/C(C=O)=C\c1ccccc1
InChIInChI=1S/C14H14O5/c1-18-13(16)12(14(17)19-2)11(9-15)8-10-6-4-3-5-7-10/h3-9,12H,1-2H3/b11-8-
InChIKeyPQENUIYQDCAXHV-FLIBITNWSA-N
XLogP1.23
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-3-phenylprop-2-enoic acid
CID 7021154
CID 159805914
CID 159805914
europium;tris(2-methoxy-3-phenylprop-2-enoic acid)
CID 169448208
methyl 2-methylpropanoate;prop-2-enoic acid;styrene
CID 174972609
(Z)-1-methoxy-2-phenylethenethiol
CID 12543362
(E)-1-(methoxyamino)-2-phenylethenol
CID 10012253
methyl 2-(3-phenylprop-2-enylamino)propanoate
CID 78989064
methyl (E)-3-phenyl-2-[(propan-2-ylamino)methyl]prop-2-enoate
CID 10513819
dimethyl 2-[(Z)-3,3-dimethyl-1-phenylbut-1-enyl]propanedioate
CID 71732452
2-methyl-N-[(E)-3-oxo-1-phenylprop-1-en-2-yl]propanamide
CID 22866421
methyl (E)-2-hydroxy-4-oxo-6-phenylhex-5-enoate
CID 11107258
methyl 2-benzylidene-3-bromobutanoate
CID 174607426

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-3-oxo-1-phenylprop-1-en-2-yl]propanedioate?
The IUPAC name of dimethyl 2-[(E)-3-oxo-1-phenylprop-1-en-2-yl]propanedioate (CID 101430340) is dimethyl 2-[(E)-3-oxo-1-phenylprop-1-en-2-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(E)-3-oxo-1-phenylprop-1-en-2-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(E)-3-oxo-1-phenylprop-1-en-2-yl]propanedioate is COC(=O)C(C(=O)OC)/C(C=O)=C\c1ccccc1.
What is the InChIKey of dimethyl 2-[(E)-3-oxo-1-phenylprop-1-en-2-yl]propanedioate?
The InChIKey is PQENUIYQDCAXHV-FLIBITNWSA-N. The full InChI is InChI=1S/C14H14O5/c1-18-13(16)12(14(17)19-2)11(9-15)8-10-6-4-3-5-7-10/h3-9,12H,1-2H3/b11-8-.
What are the key properties of dimethyl 2-[(E)-3-oxo-1-phenylprop-1-en-2-yl]propanedioate?
dimethyl 2-[(E)-3-oxo-1-phenylprop-1-en-2-yl]propanedioate has a molecular weight of 262.26 g/mol, XLogP of 1.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-3-oxo-1-phenylprop-1-en-2-yl]propanedioate is sourced from PubChem (CID 101430340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).