diethyl 2-[(E)-4-chlorobut-2-enyl]-2-prop-2-ynylpropanedioate

C14H19ClO4 — CID 15369676

IUPACdiethyl 2-[(E)-4-chlorobut-2-enyl]-2-prop-2-ynylpropanedioate
SMILESC#CCC(C/C=C/CCl)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H19ClO4/c1-4-9-14(10-7-8-11-15,12(16)18-5-2)13(17)19-6-3/h1,7-8H,5-6,9-11H2,2-3H3/b8-7+
InChIKeyHEQBNEQJKURSJC-BQYQJAHWSA-N
MW286.75 g/mol
LogP2.31
Rot. Bonds8

About diethyl 2-[(E)-4-chlorobut-2-enyl]-2-prop-2-ynylpropanedioate

diethyl 2-[(E)-4-chlorobut-2-enyl]-2-prop-2-ynylpropanedioate (PubChem CID 15369676) has the molecular formula C14H19ClO4 and a molecular weight of 286.75 g/mol. Its IUPAC name is diethyl 2-[(E)-4-chlorobut-2-enyl]-2-prop-2-ynylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[(E)-4-chlorobut-2-enyl]-2-prop-2-ynylpropanedioate
PubChem CID15369676
Molecular FormulaC14H19ClO4
Molecular Weight286.75 g/mol
Exact Mass286.10
IUPAC Namediethyl 2-[(E)-4-chlorobut-2-enyl]-2-prop-2-ynylpropanedioate
SMILESC#CCC(C/C=C/CCl)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H19ClO4/c1-4-9-14(10-7-8-11-15,12(16)18-5-2)13(17)19-6-3/h1,7-8H,5-6,9-11H2,2-3H3/b8-7+
InChIKeyHEQBNEQJKURSJC-BQYQJAHWSA-N
XLogP2.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.75
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[(E)-but-2-enyl]-2-prop-2-ynylpropanedioate
CID 13809211
diethyl 2-[(E)-3-cyclopropylprop-2-enyl]-2-prop-2-ynylpropanedioate
CID 101111971
diethyl 2-[(E)-hex-2-enyl]-2-prop-2-ynylpropanedioate
CID 101198582
diethyl 2-[(E)-3-methylhept-2-enyl]-2-prop-2-ynylpropanedioate
CID 101198584
dimethyl 2-[(E)-but-2-enyl]-2-(4,4-dimethylpent-2-ynyl)propanedioate
CID 102377337
diethyl 2-[(E)-but-2-enyl]-2-but-2-ynylpropanedioate
CID 10934406
Diethyl 2-allyl-2-(prop-2-ynyl)malonate
CID 10988319
Dimethyl 2-(3-methyl-2-butenyl)-2-(2-propynyl)malonate
CID 11276454
diethyl 2-[(E)-but-2-enyl]-2-prop-2-ynylpropanedioate
CID 23246569
dimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-prop-2-ynylpropanedioate
CID 10446492
Diethyl 2-(2-chloroethyl)-2-prop-2-enylpropanedioate
CID 10515654
diethyl 2-but-2-ynyl-2-[(2E)-penta-2,4-dienyl]propanedioate
CID 11022242

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(E)-4-chlorobut-2-enyl]-2-prop-2-ynylpropanedioate?
The IUPAC name of diethyl 2-[(E)-4-chlorobut-2-enyl]-2-prop-2-ynylpropanedioate (CID 15369676) is diethyl 2-[(E)-4-chlorobut-2-enyl]-2-prop-2-ynylpropanedioate.
What is the SMILES notation for diethyl 2-[(E)-4-chlorobut-2-enyl]-2-prop-2-ynylpropanedioate?
The canonical SMILES for diethyl 2-[(E)-4-chlorobut-2-enyl]-2-prop-2-ynylpropanedioate is C#CCC(C/C=C/CCl)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(E)-4-chlorobut-2-enyl]-2-prop-2-ynylpropanedioate?
The InChIKey is HEQBNEQJKURSJC-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H19ClO4/c1-4-9-14(10-7-8-11-15,12(16)18-5-2)13(17)19-6-3/h1,7-8H,5-6,9-11H2,2-3H3/b8-7+.
What are the key properties of diethyl 2-[(E)-4-chlorobut-2-enyl]-2-prop-2-ynylpropanedioate?
diethyl 2-[(E)-4-chlorobut-2-enyl]-2-prop-2-ynylpropanedioate has a molecular weight of 286.75 g/mol, XLogP of 2.31, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(E)-4-chlorobut-2-enyl]-2-prop-2-ynylpropanedioate is sourced from PubChem (CID 15369676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).