dimethyl 2-[(E)-3-phenylprop-2-enylidene]propanedioate

C14H14O4 — CID 689852

IUPACdimethyl 2-[(E)-3-phenylprop-2-enylidene]propanedioate
SMILESCOC(=O)C(=C/C=C/c1ccccc1)C(=O)OC
InChIInChI=1S/C14H14O4/c1-17-13(15)12(14(16)18-2)10-6-9-11-7-4-3-5-8-11/h3-10H,1-2H3/b9-6+
InChIKeyQKATZXQTAXGSBB-RMKNXTFCSA-N
MW246.26 g/mol
LogP1.97
Rot. Bonds4

About dimethyl 2-[(E)-3-phenylprop-2-enylidene]propanedioate

dimethyl 2-[(E)-3-phenylprop-2-enylidene]propanedioate (PubChem CID 689852) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is dimethyl 2-[(E)-3-phenylprop-2-enylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-3-phenylprop-2-enylidene]propanedioate
PubChem CID689852
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Namedimethyl 2-[(E)-3-phenylprop-2-enylidene]propanedioate
SMILESCOC(=O)C(=C/C=C/c1ccccc1)C(=O)OC
InChIInChI=1S/C14H14O4/c1-17-13(15)12(14(16)18-2)10-6-9-11-7-4-3-5-8-11/h3-10H,1-2H3/b9-6+
InChIKeyQKATZXQTAXGSBB-RMKNXTFCSA-N
XLogP1.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-3-phenylprop-2-enylidene]propanedioate?
The IUPAC name of dimethyl 2-[(E)-3-phenylprop-2-enylidene]propanedioate (CID 689852) is dimethyl 2-[(E)-3-phenylprop-2-enylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[(E)-3-phenylprop-2-enylidene]propanedioate?
The canonical SMILES for dimethyl 2-[(E)-3-phenylprop-2-enylidene]propanedioate is COC(=O)C(=C/C=C/c1ccccc1)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E)-3-phenylprop-2-enylidene]propanedioate?
The InChIKey is QKATZXQTAXGSBB-RMKNXTFCSA-N. The full InChI is InChI=1S/C14H14O4/c1-17-13(15)12(14(16)18-2)10-6-9-11-7-4-3-5-8-11/h3-10H,1-2H3/b9-6+.
What are the key properties of dimethyl 2-[(E)-3-phenylprop-2-enylidene]propanedioate?
dimethyl 2-[(E)-3-phenylprop-2-enylidene]propanedioate has a molecular weight of 246.26 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-3-phenylprop-2-enylidene]propanedioate is sourced from PubChem (CID 689852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).