diethyl 2-but-3-ynyl-2-(3-methylbut-2-enyl)propanedioate

C16H24O4 — CID 101198580

IUPACdiethyl 2-but-3-ynyl-2-(3-methylbut-2-enyl)propanedioate
SMILESC#CCCC(CC=C(C)C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H24O4/c1-6-9-11-16(12-10-13(4)5,14(17)19-7-2)15(18)20-8-3/h1,10H,7-9,11-12H2,2-5H3
InChIKeyWLIVVKMQZFODPX-UHFFFAOYSA-N
MW280.36 g/mol
LogP2.87
Rot. Bonds8

About diethyl 2-but-3-ynyl-2-(3-methylbut-2-enyl)propanedioate

diethyl 2-but-3-ynyl-2-(3-methylbut-2-enyl)propanedioate (PubChem CID 101198580) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is diethyl 2-but-3-ynyl-2-(3-methylbut-2-enyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-but-3-ynyl-2-(3-methylbut-2-enyl)propanedioate
PubChem CID101198580
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Namediethyl 2-but-3-ynyl-2-(3-methylbut-2-enyl)propanedioate
SMILESC#CCCC(CC=C(C)C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H24O4/c1-6-9-11-16(12-10-13(4)5,14(17)19-7-2)15(18)20-8-3/h1,10H,7-9,11-12H2,2-5H3
InChIKeyWLIVVKMQZFODPX-UHFFFAOYSA-N
XLogP2.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.87
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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Related Compounds

Diethyl 3-methylcyclopent-3-ene-1,1-dicarboxylate
CID 10977178
Diethyl (but-3-en-1-yl)(propargyl)malonate
CID 10777193
Diethyl 2-oct-2-ynyl-2-prop-2-enylpropanedioate
CID 11150980
diethyl 2-[(E)-but-2-enyl]-2-but-3-enylpropanedioate
CID 11414508
Diethyl 3-(2-methylprop-1-enyl)cyclopent-3-ene-1,1-dicarboxylate
CID 11817979
dimethyl 2-[(E)-but-2-enyl]-2-prop-2-ynylpropanedioate
CID 13809211
dimethyl 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-prop-2-ynylpropanedioate
CID 14271069
diethyl 2-[(E)-3-cyclopropylprop-2-enyl]-2-prop-2-ynylpropanedioate
CID 101111971
diethyl 3-[(E)-2-methylhex-1-enyl]cyclopent-3-ene-1,1-dicarboxylate
CID 101198579
diethyl 2-[(E)-hex-2-enyl]-2-prop-2-ynylpropanedioate
CID 101198582
diethyl 3-[(E)-pent-1-enyl]cyclopent-3-ene-1,1-dicarboxylate
CID 101198583
diethyl 2-[(E)-3-methylhept-2-enyl]-2-prop-2-ynylpropanedioate
CID 101198584

Frequently Asked Questions

What is the IUPAC name of diethyl 2-but-3-ynyl-2-(3-methylbut-2-enyl)propanedioate?
The IUPAC name of diethyl 2-but-3-ynyl-2-(3-methylbut-2-enyl)propanedioate (CID 101198580) is diethyl 2-but-3-ynyl-2-(3-methylbut-2-enyl)propanedioate.
What is the SMILES notation for diethyl 2-but-3-ynyl-2-(3-methylbut-2-enyl)propanedioate?
The canonical SMILES for diethyl 2-but-3-ynyl-2-(3-methylbut-2-enyl)propanedioate is C#CCCC(CC=C(C)C)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-but-3-ynyl-2-(3-methylbut-2-enyl)propanedioate?
The InChIKey is WLIVVKMQZFODPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-6-9-11-16(12-10-13(4)5,14(17)19-7-2)15(18)20-8-3/h1,10H,7-9,11-12H2,2-5H3.
What are the key properties of diethyl 2-but-3-ynyl-2-(3-methylbut-2-enyl)propanedioate?
diethyl 2-but-3-ynyl-2-(3-methylbut-2-enyl)propanedioate has a molecular weight of 280.36 g/mol, XLogP of 2.87, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-but-3-ynyl-2-(3-methylbut-2-enyl)propanedioate is sourced from PubChem (CID 101198580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).