acetylene;diethyl 2-ethylidenepropanedioate

C11H16O4 — CID 90822746

IUPACacetylene;diethyl 2-ethylidenepropanedioate
SMILESC#C.CC=C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C9H14O4.C2H2/c1-4-7(8(10)12-5-2)9(11)13-6-3;1-2/h4H,5-6H2,1-3H3;1-2H
InChIKeyNHYFQYFIRZLVPR-UHFFFAOYSA-N
MW212.25 g/mol
LogP1.31
Rot. Bonds4

About acetylene;diethyl 2-ethylidenepropanedioate

acetylene;diethyl 2-ethylidenepropanedioate (PubChem CID 90822746) has the molecular formula C11H16O4 and a molecular weight of 212.25 g/mol. Its IUPAC name is acetylene;diethyl 2-ethylidenepropanedioate.

Molecular Properties

Compound Nameacetylene;diethyl 2-ethylidenepropanedioate
PubChem CID90822746
Molecular FormulaC11H16O4
Molecular Weight212.25 g/mol
Exact Mass212.10
IUPAC Nameacetylene;diethyl 2-ethylidenepropanedioate
SMILESC#C.CC=C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C9H14O4.C2H2/c1-4-7(8(10)12-5-2)9(11)13-6-3;1-2/h4H,5-6H2,1-3H3;1-2H
InChIKeyNHYFQYFIRZLVPR-UHFFFAOYSA-N
XLogP1.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-ethylidene-3-oxobutanedioate
CID 123295779
ethyl (2Z)-2-ethylidene-3-oxopentanoate
CID 58198751
ethyl 2-(ethoxycarbonylamino)but-2-enoate
CID 174562538
diethyl 2-(methoxymethylidene)propanedioate
CID 3016162
diethyl 2-(3-methylbut-2-enylidene)propanedioate
CID 10987948
CID 159370772
CID 159370772
ethyl (E)-2-ethynylbut-2-enoate
CID 5365511
ethyl (2E)-2-(hydroxymethylidene)-3-oxobutanoate
CID 11073689
ethyl (E)-2-fluorobut-2-enoate
CID 15594785
diethyl 2-(ethylaminomethylidene)propanedioate
CID 13197984
diethyl (2Z)-2-ethylidenebutanedioate
CID 6377105
1-O,1-O-diethyl 2-O-methyl ethene-1,1,2-tricarboxylate
CID 12574374

Frequently Asked Questions

What is the IUPAC name of acetylene;diethyl 2-ethylidenepropanedioate?
The IUPAC name of acetylene;diethyl 2-ethylidenepropanedioate (CID 90822746) is acetylene;diethyl 2-ethylidenepropanedioate.
What is the SMILES notation for acetylene;diethyl 2-ethylidenepropanedioate?
The canonical SMILES for acetylene;diethyl 2-ethylidenepropanedioate is C#C.CC=C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of acetylene;diethyl 2-ethylidenepropanedioate?
The InChIKey is NHYFQYFIRZLVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4.C2H2/c1-4-7(8(10)12-5-2)9(11)13-6-3;1-2/h4H,5-6H2,1-3H3;1-2H.
What are the key properties of acetylene;diethyl 2-ethylidenepropanedioate?
acetylene;diethyl 2-ethylidenepropanedioate has a molecular weight of 212.25 g/mol, XLogP of 1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;diethyl 2-ethylidenepropanedioate is sourced from PubChem (CID 90822746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).