diethyl 2-(2-chloroprop-2-enyl)-2-prop-2-ynylpropanedioate

C13H17ClO4 — CID 11807846

IUPACdiethyl 2-(2-chloroprop-2-enyl)-2-prop-2-ynylpropanedioate
SMILESC#CCC(CC(=C)Cl)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H17ClO4/c1-5-8-13(9-10(4)14,11(15)17-6-2)12(16)18-7-3/h1H,4,6-9H2,2-3H3
InChIKeyKIEVCSRRJIILKA-UHFFFAOYSA-N
MW272.73 g/mol
LogP2.26
Rot. Bonds7

About diethyl 2-(2-chloroprop-2-enyl)-2-prop-2-ynylpropanedioate

diethyl 2-(2-chloroprop-2-enyl)-2-prop-2-ynylpropanedioate (PubChem CID 11807846) has the molecular formula C13H17ClO4 and a molecular weight of 272.73 g/mol. Its IUPAC name is diethyl 2-(2-chloroprop-2-enyl)-2-prop-2-ynylpropanedioate.

Molecular Properties

Compound Namediethyl 2-(2-chloroprop-2-enyl)-2-prop-2-ynylpropanedioate
PubChem CID11807846
Molecular FormulaC13H17ClO4
Molecular Weight272.73 g/mol
Exact Mass272.08
IUPAC Namediethyl 2-(2-chloroprop-2-enyl)-2-prop-2-ynylpropanedioate
SMILESC#CCC(CC(=C)Cl)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H17ClO4/c1-5-8-13(9-10(4)14,11(15)17-6-2)12(16)18-7-3/h1H,4,6-9H2,2-3H3
InChIKeyKIEVCSRRJIILKA-UHFFFAOYSA-N
XLogP2.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-(2-methylpropyl)-2-prop-2-ynylpropanedioate
CID 103972782
diethyl 2-butyl-2-prop-2-ynylpropanedioate
CID 12020975
diethyl 2-but-3-ynyl-2-ethylpropanedioate
CID 103972995
diethyl 2-[3-(2-methylphenyl)prop-2-ynyl]-2-prop-2-ynylpropanedioate
CID 135080070
ethyl 2-nitro-2-prop-2-ynylpent-4-ynoate
CID 125471979
diethyl 2-(3-phenylprop-2-enyl)-2-prop-2-ynylpropanedioate
CID 73086345
diethyl 2-prop-2-ynyl-2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]propanedioate
CID 11315053
diethyl 2-(2-chloroprop-2-enyl)-2-formamidopropanedioate
CID 13448034
carbon dioxide;ethyl 2-ethyl-2-prop-2-ynylpent-4-enoate
CID 161120941
ethyl (2S)-2-methyl-2-triethylsilyloxypent-4-ynoate
CID 125493476
ethyl 2-cyano-2-cyclohexylpent-4-ynoate
CID 11673095
ethyl 2,3-dimethyl-2-(prop-2-ynylamino)butanoate
CID 62487244

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-chloroprop-2-enyl)-2-prop-2-ynylpropanedioate?
The IUPAC name of diethyl 2-(2-chloroprop-2-enyl)-2-prop-2-ynylpropanedioate (CID 11807846) is diethyl 2-(2-chloroprop-2-enyl)-2-prop-2-ynylpropanedioate.
What is the SMILES notation for diethyl 2-(2-chloroprop-2-enyl)-2-prop-2-ynylpropanedioate?
The canonical SMILES for diethyl 2-(2-chloroprop-2-enyl)-2-prop-2-ynylpropanedioate is C#CCC(CC(=C)Cl)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(2-chloroprop-2-enyl)-2-prop-2-ynylpropanedioate?
The InChIKey is KIEVCSRRJIILKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO4/c1-5-8-13(9-10(4)14,11(15)17-6-2)12(16)18-7-3/h1H,4,6-9H2,2-3H3.
What are the key properties of diethyl 2-(2-chloroprop-2-enyl)-2-prop-2-ynylpropanedioate?
diethyl 2-(2-chloroprop-2-enyl)-2-prop-2-ynylpropanedioate has a molecular weight of 272.73 g/mol, XLogP of 2.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-chloroprop-2-enyl)-2-prop-2-ynylpropanedioate is sourced from PubChem (CID 11807846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).