diethyl (E)-4-(3-chloropropyl)-2-ethenylpent-2-enedioate

C14H21ClO4 — CID 143466750

IUPACdiethyl (E)-4-(3-chloropropyl)-2-ethenylpent-2-enedioate
SMILESC=C/C(=C\C(CCCCl)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H21ClO4/c1-4-11(13(16)18-5-2)10-12(8-7-9-15)14(17)19-6-3/h4,10,12H,1,5-9H2,2-3H3/b11-10+
InChIKeyPAKHWNJHZKDFMR-ZHACJKMWSA-N
MW288.77 g/mol
LogP2.86
Rot. Bonds9

About diethyl (E)-4-(3-chloropropyl)-2-ethenylpent-2-enedioate

diethyl (E)-4-(3-chloropropyl)-2-ethenylpent-2-enedioate (PubChem CID 143466750) has the molecular formula C14H21ClO4 and a molecular weight of 288.77 g/mol. Its IUPAC name is diethyl (E)-4-(3-chloropropyl)-2-ethenylpent-2-enedioate.

Molecular Properties

Compound Namediethyl (E)-4-(3-chloropropyl)-2-ethenylpent-2-enedioate
PubChem CID143466750
Molecular FormulaC14H21ClO4
Molecular Weight288.77 g/mol
Exact Mass288.11
IUPAC Namediethyl (E)-4-(3-chloropropyl)-2-ethenylpent-2-enedioate
SMILESC=C/C(=C\C(CCCCl)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H21ClO4/c1-4-11(13(16)18-5-2)10-12(8-7-9-15)14(17)19-6-3/h4,10,12H,1,5-9H2,2-3H3/b11-10+
InChIKeyPAKHWNJHZKDFMR-ZHACJKMWSA-N
XLogP2.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.77
LogP ≤ 52.86
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (E)-4-(3-chloropropyl)-2-ethenylpent-2-enedioate?
The IUPAC name of diethyl (E)-4-(3-chloropropyl)-2-ethenylpent-2-enedioate (CID 143466750) is diethyl (E)-4-(3-chloropropyl)-2-ethenylpent-2-enedioate.
What is the SMILES notation for diethyl (E)-4-(3-chloropropyl)-2-ethenylpent-2-enedioate?
The canonical SMILES for diethyl (E)-4-(3-chloropropyl)-2-ethenylpent-2-enedioate is C=C/C(=C\C(CCCCl)C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl (E)-4-(3-chloropropyl)-2-ethenylpent-2-enedioate?
The InChIKey is PAKHWNJHZKDFMR-ZHACJKMWSA-N. The full InChI is InChI=1S/C14H21ClO4/c1-4-11(13(16)18-5-2)10-12(8-7-9-15)14(17)19-6-3/h4,10,12H,1,5-9H2,2-3H3/b11-10+.
What are the key properties of diethyl (E)-4-(3-chloropropyl)-2-ethenylpent-2-enedioate?
diethyl (E)-4-(3-chloropropyl)-2-ethenylpent-2-enedioate has a molecular weight of 288.77 g/mol, XLogP of 2.86, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (E)-4-(3-chloropropyl)-2-ethenylpent-2-enedioate is sourced from PubChem (CID 143466750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).