diethyl 2-(2-chloroethyl)-2-prop-2-enylpropanedioate

C12H19ClO4 — CID 10515654

IUPACdiethyl 2-(2-chloroethyl)-2-prop-2-enylpropanedioate
SMILESC=CCC(CCCl)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H19ClO4/c1-4-7-12(8-9-13,10(14)16-5-2)11(15)17-6-3/h4H,1,5-9H2,2-3H3
InChIKeySZKQTWUSPOJKSB-UHFFFAOYSA-N
MW262.73 g/mol
LogP2.30
Rot. Bonds8

About diethyl 2-(2-chloroethyl)-2-prop-2-enylpropanedioate

diethyl 2-(2-chloroethyl)-2-prop-2-enylpropanedioate (PubChem CID 10515654) has the molecular formula C12H19ClO4 and a molecular weight of 262.73 g/mol. Its IUPAC name is diethyl 2-(2-chloroethyl)-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namediethyl 2-(2-chloroethyl)-2-prop-2-enylpropanedioate
PubChem CID10515654
Molecular FormulaC12H19ClO4
Molecular Weight262.73 g/mol
Exact Mass262.10
IUPAC Namediethyl 2-(2-chloroethyl)-2-prop-2-enylpropanedioate
SMILESC=CCC(CCCl)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H19ClO4/c1-4-7-12(8-9-13,10(14)16-5-2)11(15)17-6-3/h4H,1,5-9H2,2-3H3
InChIKeySZKQTWUSPOJKSB-UHFFFAOYSA-N
XLogP2.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.73
LogP ≤ 52.30
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'}

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Related Compounds

Diethyl diallylmalonate
CID 76664
Diethyl 2,2-bis(2-chloroprop-2-enyl)propanedioate
CID 13384063
Diethyl 2-(2-chloroallyl)-2-methylmalonate
CID 21831771
Diethyl [(2e)-3-chloroprop-2-en-1-yl]propanedioate
CID 107900912
Diethyl [(2z)-3-chloroprop-2-en-1-yl]propanedioate
CID 129882540
2-Allyl-2-ethylmalonic acid diethyl ester
CID 297236
Diethyl 2-but-3-enyl-2-(2-chloroprop-2-enyl)propanedioate
CID 11415023
diethyl 2,2-bis[(E)-3-chloroprop-2-enyl]propanedioate
CID 13384064
diethyl 2-[(Z)-4-chlorobut-2-enyl]-2-hept-2-ynylpropanedioate
CID 102332553
Diethyl 2-(2-chloro-2-oxoethyl)-2-prop-2-enylpropanedioate
CID 134892631
Diethyl 2-(2'-chloroprop-2'-en-1'-yl)-1,3-propandioate
CID 163320489
diethyl 2-[(E)-4-chlorobut-2-enyl]-2-prop-2-ynylpropanedioate
CID 15369676

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-chloroethyl)-2-prop-2-enylpropanedioate?
The IUPAC name of diethyl 2-(2-chloroethyl)-2-prop-2-enylpropanedioate (CID 10515654) is diethyl 2-(2-chloroethyl)-2-prop-2-enylpropanedioate.
What is the SMILES notation for diethyl 2-(2-chloroethyl)-2-prop-2-enylpropanedioate?
The canonical SMILES for diethyl 2-(2-chloroethyl)-2-prop-2-enylpropanedioate is C=CCC(CCCl)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(2-chloroethyl)-2-prop-2-enylpropanedioate?
The InChIKey is SZKQTWUSPOJKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClO4/c1-4-7-12(8-9-13,10(14)16-5-2)11(15)17-6-3/h4H,1,5-9H2,2-3H3.
What are the key properties of diethyl 2-(2-chloroethyl)-2-prop-2-enylpropanedioate?
diethyl 2-(2-chloroethyl)-2-prop-2-enylpropanedioate has a molecular weight of 262.73 g/mol, XLogP of 2.30, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-chloroethyl)-2-prop-2-enylpropanedioate is sourced from PubChem (CID 10515654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).