dimethyl 2-(4-chlorobut-2-ynyl)propanedioate

C9H11ClO4 — CID 125471792

IUPACdimethyl 2-(4-chlorobut-2-ynyl)propanedioate
SMILESCOC(=O)C(CC#CCCl)C(=O)OC
InChIInChI=1S/C9H11ClO4/c1-13-8(11)7(9(12)14-2)5-3-4-6-10/h7H,5-6H2,1-2H3
InChIKeyWESDQYMRHWGWKG-UHFFFAOYSA-N
MW218.64 g/mol
LogP0.58
Rot. Bonds3

About dimethyl 2-(4-chlorobut-2-ynyl)propanedioate

dimethyl 2-(4-chlorobut-2-ynyl)propanedioate (PubChem CID 125471792) has the molecular formula C9H11ClO4 and a molecular weight of 218.64 g/mol. Its IUPAC name is dimethyl 2-(4-chlorobut-2-ynyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(4-chlorobut-2-ynyl)propanedioate
PubChem CID125471792
Molecular FormulaC9H11ClO4
Molecular Weight218.64 g/mol
Exact Mass218.03
IUPAC Namedimethyl 2-(4-chlorobut-2-ynyl)propanedioate
SMILESCOC(=O)C(CC#CCCl)C(=O)OC
InChIInChI=1S/C9H11ClO4/c1-13-8(11)7(9(12)14-2)5-3-4-6-10/h7H,5-6H2,1-2H3
InChIKeyWESDQYMRHWGWKG-UHFFFAOYSA-N
XLogP0.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.64
LogP ≤ 50.58
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-(7-hydroxyhept-2-ynyl)propanedioate
CID 173208149
dimethyl (2S,7S)-2,7-dimethyloct-4-ynedioate
CID 163588468
tetramethyl pentane-1,1,5,5-tetracarboxylate
CID 2266639
methyl 2-acetylpent-4-ynoate
CID 10725563
methyl 2-(1-methylcyclopropanecarbonyl)hex-4-ynoate
CID 131883204
dimethyl (2R,4R)-2,4-diacetylpentanedioate
CID 131845070
diethyl 2-but-2-ynylpropanedioate
CID 79460235
diethyl 2,7-diacetyloct-4-ynedioate
CID 19777474
dimethyl 2-(2-methylidene-3-oxobutyl)propanedioate
CID 12813381
methyl 2-methanidylpropanoate;zinc
CID 170330092
dimethyl 2-(3-methylbutyl)propanedioate
CID 12885826
methyl (2S)-2-amino-3-chloropropanoate;hydrochloride
CID 13050342

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(4-chlorobut-2-ynyl)propanedioate?
The IUPAC name of dimethyl 2-(4-chlorobut-2-ynyl)propanedioate (CID 125471792) is dimethyl 2-(4-chlorobut-2-ynyl)propanedioate.
What is the SMILES notation for dimethyl 2-(4-chlorobut-2-ynyl)propanedioate?
The canonical SMILES for dimethyl 2-(4-chlorobut-2-ynyl)propanedioate is COC(=O)C(CC#CCCl)C(=O)OC.
What is the InChIKey of dimethyl 2-(4-chlorobut-2-ynyl)propanedioate?
The InChIKey is WESDQYMRHWGWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClO4/c1-13-8(11)7(9(12)14-2)5-3-4-6-10/h7H,5-6H2,1-2H3.
What are the key properties of dimethyl 2-(4-chlorobut-2-ynyl)propanedioate?
dimethyl 2-(4-chlorobut-2-ynyl)propanedioate has a molecular weight of 218.64 g/mol, XLogP of 0.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(4-chlorobut-2-ynyl)propanedioate is sourced from PubChem (CID 125471792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).