bis[2-(2-chloroethoxy)ethyl] (Z)-but-2-enedioate

C12H18Cl2O6 — CID 6434783

IUPACbis[2-(2-chloroethoxy)ethyl] (Z)-but-2-enedioate
SMILESO=C(/C=C\C(=O)OCCOCCCl)OCCOCCCl
InChIInChI=1S/C12H18Cl2O6/c13-3-5-17-7-9-19-11(15)1-2-12(16)20-10-8-18-6-4-14/h1-2H,3-10H2/b2-1-
InChIKeyPEXGHQNEVIAVCQ-UPHRSURJSA-N
MW329.18 g/mol
LogP1.14
Rot. Bonds12

About bis[2-(2-chloroethoxy)ethyl] (Z)-but-2-enedioate

bis[2-(2-chloroethoxy)ethyl] (Z)-but-2-enedioate (PubChem CID 6434783) has the molecular formula C12H18Cl2O6 and a molecular weight of 329.18 g/mol. Its IUPAC name is bis[2-(2-chloroethoxy)ethyl] (Z)-but-2-enedioate.

Molecular Properties

Compound Namebis[2-(2-chloroethoxy)ethyl] (Z)-but-2-enedioate
PubChem CID6434783
Molecular FormulaC12H18Cl2O6
Molecular Weight329.18 g/mol
Exact Mass328.05
IUPAC Namebis[2-(2-chloroethoxy)ethyl] (Z)-but-2-enedioate
SMILESO=C(/C=C\C(=O)OCCOCCCl)OCCOCCCl
InChIInChI=1S/C12H18Cl2O6/c13-3-5-17-7-9-19-11(15)1-2-12(16)20-10-8-18-6-4-14/h1-2H,3-10H2/b2-1-
InChIKeyPEXGHQNEVIAVCQ-UPHRSURJSA-N
XLogP1.14
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.18
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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[2-(2-chloroethoxy)ethyl] (Z)-but-2-enedioate?
The IUPAC name of bis[2-(2-chloroethoxy)ethyl] (Z)-but-2-enedioate (CID 6434783) is bis[2-(2-chloroethoxy)ethyl] (Z)-but-2-enedioate.
What is the SMILES notation for bis[2-(2-chloroethoxy)ethyl] (Z)-but-2-enedioate?
The canonical SMILES for bis[2-(2-chloroethoxy)ethyl] (Z)-but-2-enedioate is O=C(/C=C\C(=O)OCCOCCCl)OCCOCCCl.
What is the InChIKey of bis[2-(2-chloroethoxy)ethyl] (Z)-but-2-enedioate?
The InChIKey is PEXGHQNEVIAVCQ-UPHRSURJSA-N. The full InChI is InChI=1S/C12H18Cl2O6/c13-3-5-17-7-9-19-11(15)1-2-12(16)20-10-8-18-6-4-14/h1-2H,3-10H2/b2-1-.
What are the key properties of bis[2-(2-chloroethoxy)ethyl] (Z)-but-2-enedioate?
bis[2-(2-chloroethoxy)ethyl] (Z)-but-2-enedioate has a molecular weight of 329.18 g/mol, XLogP of 1.14, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(2-chloroethoxy)ethyl] (Z)-but-2-enedioate is sourced from PubChem (CID 6434783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).