diethyl 2-hex-3-ynylpropanedioate

C13H20O4 — CID 57494783

IUPACdiethyl 2-hex-3-ynylpropanedioate
SMILESCCC#CCCC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H20O4/c1-4-7-8-9-10-11(12(14)16-5-2)13(15)17-6-3/h11H,4-6,9-10H2,1-3H3
InChIKeyBPMCHORVGKJJFF-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.92
Rot. Bonds6

About diethyl 2-hex-3-ynylpropanedioate

diethyl 2-hex-3-ynylpropanedioate (PubChem CID 57494783) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is diethyl 2-hex-3-ynylpropanedioate.

Molecular Properties

Compound Namediethyl 2-hex-3-ynylpropanedioate
PubChem CID57494783
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namediethyl 2-hex-3-ynylpropanedioate
SMILESCCC#CCCC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H20O4/c1-4-7-8-9-10-11(12(14)16-5-2)13(15)17-6-3/h11H,4-6,9-10H2,1-3H3
InChIKeyBPMCHORVGKJJFF-UHFFFAOYSA-N
XLogP1.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.92
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

ethyl 2-acetyl-6-iodohex-5-ynoate
CID 102324867
diethyl 2-(2-bromoethyl)propanedioate
CID 19738440
1-O-ethyl 3-O-propyl 2-propylpropanedioate
CID 175366314
2-nona-3,5-diynylpropanedioic acid
CID 139974254
tetraethyl (1,3-13C2)propane-1,1,3,3-tetracarboxylate
CID 76973343
diethyl 2,7-diacetyloct-4-ynedioate
CID 19777474
diethyl 2-but-2-ynylpropanedioate
CID 79460235
diethyl 2-(2-propoxyethyl)propanedioate
CID 106454926
diethyl 2-(iodomethyl)propanedioate
CID 71339629
bis(hex-3-ynyl) oxalate
CID 175024921
diethyl 2-(3-chloropentyl)propanedioate
CID 139991355
ethyl 2-ethylperoxycarbonylpentanoate
CID 174863667

Frequently Asked Questions

What is the IUPAC name of diethyl 2-hex-3-ynylpropanedioate?
The IUPAC name of diethyl 2-hex-3-ynylpropanedioate (CID 57494783) is diethyl 2-hex-3-ynylpropanedioate.
What is the SMILES notation for diethyl 2-hex-3-ynylpropanedioate?
The canonical SMILES for diethyl 2-hex-3-ynylpropanedioate is CCC#CCCC(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-hex-3-ynylpropanedioate?
The InChIKey is BPMCHORVGKJJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-4-7-8-9-10-11(12(14)16-5-2)13(15)17-6-3/h11H,4-6,9-10H2,1-3H3.
What are the key properties of diethyl 2-hex-3-ynylpropanedioate?
diethyl 2-hex-3-ynylpropanedioate has a molecular weight of 240.30 g/mol, XLogP of 1.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-hex-3-ynylpropanedioate is sourced from PubChem (CID 57494783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).