bis(1,1-dichloropropan-2-yl) (E)-2-(2-methylpropyl)but-2-enedioate

C14H20Cl4O4 — CID 139632128

IUPACbis(1,1-dichloropropan-2-yl) (E)-2-(2-methylpropyl)but-2-enedioate
SMILESCC(C)C/C(=C\C(=O)OC(C)C(Cl)Cl)C(=O)OC(C)C(Cl)Cl
InChIInChI=1S/C14H20Cl4O4/c1-7(2)5-10(14(20)22-9(4)13(17)18)6-11(19)21-8(3)12(15)16/h6-9,12-13H,5H2,1-4H3/b10-6+
InChIKeyHYHMYSDKYCCGRH-UXBLZVDNSA-N
MW394.12 g/mol
LogP4.43
Rot. Bonds8

About bis(1,1-dichloropropan-2-yl) (E)-2-(2-methylpropyl)but-2-enedioate

bis(1,1-dichloropropan-2-yl) (E)-2-(2-methylpropyl)but-2-enedioate (PubChem CID 139632128) has the molecular formula C14H20Cl4O4 and a molecular weight of 394.12 g/mol. Its IUPAC name is bis(1,1-dichloropropan-2-yl) (E)-2-(2-methylpropyl)but-2-enedioate.

Molecular Properties

Compound Namebis(1,1-dichloropropan-2-yl) (E)-2-(2-methylpropyl)but-2-enedioate
PubChem CID139632128
Molecular FormulaC14H20Cl4O4
Molecular Weight394.12 g/mol
Exact Mass392.01
IUPAC Namebis(1,1-dichloropropan-2-yl) (E)-2-(2-methylpropyl)but-2-enedioate
SMILESCC(C)C/C(=C\C(=O)OC(C)C(Cl)Cl)C(=O)OC(C)C(Cl)Cl
InChIInChI=1S/C14H20Cl4O4/c1-7(2)5-10(14(20)22-9(4)13(17)18)6-11(19)21-8(3)12(15)16/h6-9,12-13H,5H2,1-4H3/b10-6+
InChIKeyHYHMYSDKYCCGRH-UXBLZVDNSA-N
XLogP4.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.12
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(1,1-dichloropropan-2-yl) (E)-2-(2-methylpropyl)but-2-enedioate?
The IUPAC name of bis(1,1-dichloropropan-2-yl) (E)-2-(2-methylpropyl)but-2-enedioate (CID 139632128) is bis(1,1-dichloropropan-2-yl) (E)-2-(2-methylpropyl)but-2-enedioate.
What is the SMILES notation for bis(1,1-dichloropropan-2-yl) (E)-2-(2-methylpropyl)but-2-enedioate?
The canonical SMILES for bis(1,1-dichloropropan-2-yl) (E)-2-(2-methylpropyl)but-2-enedioate is CC(C)C/C(=C\C(=O)OC(C)C(Cl)Cl)C(=O)OC(C)C(Cl)Cl.
What is the InChIKey of bis(1,1-dichloropropan-2-yl) (E)-2-(2-methylpropyl)but-2-enedioate?
The InChIKey is HYHMYSDKYCCGRH-UXBLZVDNSA-N. The full InChI is InChI=1S/C14H20Cl4O4/c1-7(2)5-10(14(20)22-9(4)13(17)18)6-11(19)21-8(3)12(15)16/h6-9,12-13H,5H2,1-4H3/b10-6+.
What are the key properties of bis(1,1-dichloropropan-2-yl) (E)-2-(2-methylpropyl)but-2-enedioate?
bis(1,1-dichloropropan-2-yl) (E)-2-(2-methylpropyl)but-2-enedioate has a molecular weight of 394.12 g/mol, XLogP of 4.43, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,1-dichloropropan-2-yl) (E)-2-(2-methylpropyl)but-2-enedioate is sourced from PubChem (CID 139632128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).