diethyl 2-but-2-ynyl-2-(2-cyclopropylideneethyl)propanedioate

C16H22O4 — CID 14927034

IUPACdiethyl 2-but-2-ynyl-2-(2-cyclopropylideneethyl)propanedioate
SMILESCC#CCC(CC=C1CC1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H22O4/c1-4-7-11-16(14(17)19-5-2,15(18)20-6-3)12-10-13-8-9-13/h10H,5-6,8-9,11-12H2,1-3H3
InChIKeyKBISETPUBGZLHK-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.62
Rot. Bonds7

About diethyl 2-but-2-ynyl-2-(2-cyclopropylideneethyl)propanedioate

diethyl 2-but-2-ynyl-2-(2-cyclopropylideneethyl)propanedioate (PubChem CID 14927034) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is diethyl 2-but-2-ynyl-2-(2-cyclopropylideneethyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-but-2-ynyl-2-(2-cyclopropylideneethyl)propanedioate
PubChem CID14927034
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Namediethyl 2-but-2-ynyl-2-(2-cyclopropylideneethyl)propanedioate
SMILESCC#CCC(CC=C1CC1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H22O4/c1-4-7-11-16(14(17)19-5-2,15(18)20-6-3)12-10-13-8-9-13/h10H,5-6,8-9,11-12H2,1-3H3
InChIKeyKBISETPUBGZLHK-UHFFFAOYSA-N
XLogP2.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-but-2-ynyl-2-(2-cyclopropylideneethyl)propanedioate?
The IUPAC name of diethyl 2-but-2-ynyl-2-(2-cyclopropylideneethyl)propanedioate (CID 14927034) is diethyl 2-but-2-ynyl-2-(2-cyclopropylideneethyl)propanedioate.
What is the SMILES notation for diethyl 2-but-2-ynyl-2-(2-cyclopropylideneethyl)propanedioate?
The canonical SMILES for diethyl 2-but-2-ynyl-2-(2-cyclopropylideneethyl)propanedioate is CC#CCC(CC=C1CC1)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-but-2-ynyl-2-(2-cyclopropylideneethyl)propanedioate?
The InChIKey is KBISETPUBGZLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-4-7-11-16(14(17)19-5-2,15(18)20-6-3)12-10-13-8-9-13/h10H,5-6,8-9,11-12H2,1-3H3.
What are the key properties of diethyl 2-but-2-ynyl-2-(2-cyclopropylideneethyl)propanedioate?
diethyl 2-but-2-ynyl-2-(2-cyclopropylideneethyl)propanedioate has a molecular weight of 278.35 g/mol, XLogP of 2.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-but-2-ynyl-2-(2-cyclopropylideneethyl)propanedioate is sourced from PubChem (CID 14927034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).