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

C12H18Cl2O4 — CID 87865505

IUPACdiethyl (Z)-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/b10-7-
InChIKeyKGWUWCQWEUKGKT-YFHOEESVSA-N
MW297.18 g/mol
LogP2.52
Rot. Bonds8

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

diethyl (Z)-2-(1,4-dichlorobutan-2-yl)but-2-enedioate (PubChem CID 87865505) has the molecular formula C12H18Cl2O4 and a molecular weight of 297.18 g/mol. Its IUPAC name is diethyl (Z)-2-(1,4-dichlorobutan-2-yl)but-2-enedioate.

Molecular Properties

Compound Namediethyl (Z)-2-(1,4-dichlorobutan-2-yl)but-2-enedioate
PubChem CID87865505
Molecular FormulaC12H18Cl2O4
Molecular Weight297.18 g/mol
Exact Mass296.06
IUPAC Namediethyl (Z)-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/b10-7-
InChIKeyKGWUWCQWEUKGKT-YFHOEESVSA-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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Related Compounds

methyl (2E)-5-chloro-2-ethylidenepentanoate
CID 135018725
Cyclobut-1-enecarboxylic acid 4-chloro-butyl ester
CID 86657199
dibutyl (Z)-2-(1,4-dichlorobutan-2-yl)but-2-enedioate
CID 87865558
Dibutyl 2-(1,4-dichlorobutan-2-yl)but-2-enedioate
CID 90730410
Diethyl 2-(1,4-dichlorobutan-2-yl)but-2-enedioate
CID 90900701
Tert-butyl 5-chloro-2-ethylidenepentanoate
CID 91174668
diethyl (Z)-2-(3-chloropropyl)but-2-enedioate
CID 118131527
bis(1,1-dichloropropan-2-yl) (E)-2-(2-methylpropyl)but-2-enedioate
CID 139632128
diethyl (E)-4-(3-chloropropyl)-2-ethenylpent-2-enedioate
CID 143466750
diethyl (Z)-2-pentan-3-ylbut-2-enedioate
CID 145858075
methyl (E)-2-(3-chloropropyl)pent-2-enoate
CID 10726365
methyl (2E)-5-chloro-2-[[(2R)-5-oxooxolan-2-yl]methylidene]pentanoate
CID 11265116

Frequently Asked Questions

What is the IUPAC name of diethyl (Z)-2-(1,4-dichlorobutan-2-yl)but-2-enedioate?
The IUPAC name of diethyl (Z)-2-(1,4-dichlorobutan-2-yl)but-2-enedioate (CID 87865505) is diethyl (Z)-2-(1,4-dichlorobutan-2-yl)but-2-enedioate.
What is the SMILES notation for diethyl (Z)-2-(1,4-dichlorobutan-2-yl)but-2-enedioate?
The canonical SMILES for diethyl (Z)-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 (Z)-2-(1,4-dichlorobutan-2-yl)but-2-enedioate?
The InChIKey is KGWUWCQWEUKGKT-YFHOEESVSA-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/b10-7-.
What are the key properties of diethyl (Z)-2-(1,4-dichlorobutan-2-yl)but-2-enedioate?
diethyl (Z)-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 (Z)-2-(1,4-dichlorobutan-2-yl)but-2-enedioate is sourced from PubChem (CID 87865505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).