diethyl 2,2-bis[(E)-3-chloroprop-2-enyl]propanedioate

C13H18Cl2O4 — CID 13384064

IUPACdiethyl 2,2-bis[(E)-3-chloroprop-2-enyl]propanedioate
SMILESCCOC(=O)C(C/C=C/Cl)(C/C=C/Cl)C(=O)OCC
InChIInChI=1S/C13H18Cl2O4/c1-3-18-11(16)13(7-5-9-14,8-6-10-15)12(17)19-4-2/h5-6,9-10H,3-4,7-8H2,1-2H3/b9-5+,10-6+
InChIKeyPKXFFQRHQFPCMA-NXZHAISVSA-N
MW309.19 g/mol
LogP3.38
Rot. Bonds8

About diethyl 2,2-bis[(E)-3-chloroprop-2-enyl]propanedioate

diethyl 2,2-bis[(E)-3-chloroprop-2-enyl]propanedioate (PubChem CID 13384064) has the molecular formula C13H18Cl2O4 and a molecular weight of 309.19 g/mol. Its IUPAC name is diethyl 2,2-bis[(E)-3-chloroprop-2-enyl]propanedioate.

Molecular Properties

Compound Namediethyl 2,2-bis[(E)-3-chloroprop-2-enyl]propanedioate
PubChem CID13384064
Molecular FormulaC13H18Cl2O4
Molecular Weight309.19 g/mol
Exact Mass308.06
IUPAC Namediethyl 2,2-bis[(E)-3-chloroprop-2-enyl]propanedioate
SMILESCCOC(=O)C(C/C=C/Cl)(C/C=C/Cl)C(=O)OCC
InChIInChI=1S/C13H18Cl2O4/c1-3-18-11(16)13(7-5-9-14,8-6-10-15)12(17)19-4-2/h5-6,9-10H,3-4,7-8H2,1-2H3/b9-5+,10-6+
InChIKeyPKXFFQRHQFPCMA-NXZHAISVSA-N
XLogP3.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.19
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2,2-bis[(E)-3-chloroprop-2-enyl]propanedioate?
The IUPAC name of diethyl 2,2-bis[(E)-3-chloroprop-2-enyl]propanedioate (CID 13384064) is diethyl 2,2-bis[(E)-3-chloroprop-2-enyl]propanedioate.
What is the SMILES notation for diethyl 2,2-bis[(E)-3-chloroprop-2-enyl]propanedioate?
The canonical SMILES for diethyl 2,2-bis[(E)-3-chloroprop-2-enyl]propanedioate is CCOC(=O)C(C/C=C/Cl)(C/C=C/Cl)C(=O)OCC.
What is the InChIKey of diethyl 2,2-bis[(E)-3-chloroprop-2-enyl]propanedioate?
The InChIKey is PKXFFQRHQFPCMA-NXZHAISVSA-N. The full InChI is InChI=1S/C13H18Cl2O4/c1-3-18-11(16)13(7-5-9-14,8-6-10-15)12(17)19-4-2/h5-6,9-10H,3-4,7-8H2,1-2H3/b9-5+,10-6+.
What are the key properties of diethyl 2,2-bis[(E)-3-chloroprop-2-enyl]propanedioate?
diethyl 2,2-bis[(E)-3-chloroprop-2-enyl]propanedioate has a molecular weight of 309.19 g/mol, XLogP of 3.38, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,2-bis[(E)-3-chloroprop-2-enyl]propanedioate is sourced from PubChem (CID 13384064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).