diethyl 2-(1,4-dichlorobutan-2-yl)but-2-enedioate

C12H18Cl2O4 — CID 90900701

IUPACdiethyl 2-(1,4-dichlorobutan-2-yl)but-2-enedioate
SMILESCCOC(=O)C=C(C(=O)OCC)C(CCl)CCCl
InChIInChI=1S/C12H18Cl2O4/c1-3-17-11(15)7-10(12(16)18-4-2)9(8-14)5-6-13/h7,9H,3-6,8H2,1-2H3
InChIKeyKGWUWCQWEUKGKT-UHFFFAOYSA-N
MW297.18 g/mol
LogP2.52
Rot. Bonds8

About diethyl 2-(1,4-dichlorobutan-2-yl)but-2-enedioate

diethyl 2-(1,4-dichlorobutan-2-yl)but-2-enedioate (PubChem CID 90900701) has the molecular formula C12H18Cl2O4 and a molecular weight of 297.18 g/mol. Its IUPAC name is diethyl 2-(1,4-dichlorobutan-2-yl)but-2-enedioate.

Molecular Properties

Compound Namediethyl 2-(1,4-dichlorobutan-2-yl)but-2-enedioate
PubChem CID90900701
Molecular FormulaC12H18Cl2O4
Molecular Weight297.18 g/mol
Exact Mass296.06
IUPAC Namediethyl 2-(1,4-dichlorobutan-2-yl)but-2-enedioate
SMILESCCOC(=O)C=C(C(=O)OCC)C(CCl)CCCl
InChIInChI=1S/C12H18Cl2O4/c1-3-17-11(15)7-10(12(16)18-4-2)9(8-14)5-6-13/h7,9H,3-6,8H2,1-2H3
InChIKeyKGWUWCQWEUKGKT-UHFFFAOYSA-N
XLogP2.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.18
LogP ≤ 52.52
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 diethyl 2-(1,4-dichlorobutan-2-yl)but-2-enedioate?
The IUPAC name of diethyl 2-(1,4-dichlorobutan-2-yl)but-2-enedioate (CID 90900701) is diethyl 2-(1,4-dichlorobutan-2-yl)but-2-enedioate.
What is the SMILES notation for diethyl 2-(1,4-dichlorobutan-2-yl)but-2-enedioate?
The canonical SMILES for diethyl 2-(1,4-dichlorobutan-2-yl)but-2-enedioate is CCOC(=O)C=C(C(=O)OCC)C(CCl)CCCl.
What is the InChIKey of diethyl 2-(1,4-dichlorobutan-2-yl)but-2-enedioate?
The InChIKey is KGWUWCQWEUKGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18Cl2O4/c1-3-17-11(15)7-10(12(16)18-4-2)9(8-14)5-6-13/h7,9H,3-6,8H2,1-2H3.
What are the key properties of diethyl 2-(1,4-dichlorobutan-2-yl)but-2-enedioate?
diethyl 2-(1,4-dichlorobutan-2-yl)but-2-enedioate has a molecular weight of 297.18 g/mol, XLogP of 2.52, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(1,4-dichlorobutan-2-yl)but-2-enedioate is sourced from PubChem (CID 90900701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).