diethyl (Z)-2-(3-chloropropyl)but-2-enedioate

C11H17ClO4 — CID 118131527

IUPACdiethyl (Z)-2-(3-chloropropyl)but-2-enedioate
SMILESCCOC(=O)/C=C(/CCCCl)C(=O)OCC
InChIInChI=1S/C11H17ClO4/c1-3-15-10(13)8-9(6-5-7-12)11(14)16-4-2/h8H,3-7H2,1-2H3/b9-8-
InChIKeyUTCBBFSKPSEPRG-HJWRWDBZSA-N
MW248.71 g/mol
LogP2.06
Rot. Bonds7

About diethyl (Z)-2-(3-chloropropyl)but-2-enedioate

diethyl (Z)-2-(3-chloropropyl)but-2-enedioate (PubChem CID 118131527) has the molecular formula C11H17ClO4 and a molecular weight of 248.71 g/mol. Its IUPAC name is diethyl (Z)-2-(3-chloropropyl)but-2-enedioate.

Molecular Properties

Compound Namediethyl (Z)-2-(3-chloropropyl)but-2-enedioate
PubChem CID118131527
Molecular FormulaC11H17ClO4
Molecular Weight248.71 g/mol
Exact Mass248.08
IUPAC Namediethyl (Z)-2-(3-chloropropyl)but-2-enedioate
SMILESCCOC(=O)/C=C(/CCCCl)C(=O)OCC
InChIInChI=1S/C11H17ClO4/c1-3-15-10(13)8-9(6-5-7-12)11(14)16-4-2/h8H,3-7H2,1-2H3/b9-8-
InChIKeyUTCBBFSKPSEPRG-HJWRWDBZSA-N
XLogP2.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 52.06
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 (Z)-2-(3-chloropropyl)but-2-enedioate?
The IUPAC name of diethyl (Z)-2-(3-chloropropyl)but-2-enedioate (CID 118131527) is diethyl (Z)-2-(3-chloropropyl)but-2-enedioate.
What is the SMILES notation for diethyl (Z)-2-(3-chloropropyl)but-2-enedioate?
The canonical SMILES for diethyl (Z)-2-(3-chloropropyl)but-2-enedioate is CCOC(=O)/C=C(/CCCCl)C(=O)OCC.
What is the InChIKey of diethyl (Z)-2-(3-chloropropyl)but-2-enedioate?
The InChIKey is UTCBBFSKPSEPRG-HJWRWDBZSA-N. The full InChI is InChI=1S/C11H17ClO4/c1-3-15-10(13)8-9(6-5-7-12)11(14)16-4-2/h8H,3-7H2,1-2H3/b9-8-.
What are the key properties of diethyl (Z)-2-(3-chloropropyl)but-2-enedioate?
diethyl (Z)-2-(3-chloropropyl)but-2-enedioate has a molecular weight of 248.71 g/mol, XLogP of 2.06, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (Z)-2-(3-chloropropyl)but-2-enedioate is sourced from PubChem (CID 118131527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).