diethyl 2-but-2-ynyl-2-[(E)-pent-2-enyl]propanedioate

C16H24O4 — CID 15890717

IUPACdiethyl 2-but-2-ynyl-2-[(E)-pent-2-enyl]propanedioate
SMILESCC#CCC(C/C=C/CC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H24O4/c1-5-9-11-13-16(12-10-6-2,14(17)19-7-3)15(18)20-8-4/h9,11H,5,7-8,12-13H2,1-4H3/b11-9+
InChIKeyXUKNGZVGJMFRQG-PKNBQFBNSA-N
MW280.36 g/mol
LogP2.87
Rot. Bonds8

About diethyl 2-but-2-ynyl-2-[(E)-pent-2-enyl]propanedioate

diethyl 2-but-2-ynyl-2-[(E)-pent-2-enyl]propanedioate (PubChem CID 15890717) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is diethyl 2-but-2-ynyl-2-[(E)-pent-2-enyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-but-2-ynyl-2-[(E)-pent-2-enyl]propanedioate
PubChem CID15890717
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Namediethyl 2-but-2-ynyl-2-[(E)-pent-2-enyl]propanedioate
SMILESCC#CCC(C/C=C/CC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H24O4/c1-5-9-11-13-16(12-10-6-2,14(17)19-7-3)15(18)20-8-4/h9,11H,5,7-8,12-13H2,1-4H3/b11-9+
InChIKeyXUKNGZVGJMFRQG-PKNBQFBNSA-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 2-but-2-ynyl-2-[(2E)-penta-2,4-dienyl]propanedioate
CID 11022242
diethyl 2-but-2-ynyl-2-(3,3-difluoroprop-2-enyl)propanedioate
CID 102055412
2-ethoxycarbonyl-2-propylhex-4-ynoic acid
CID 103974202
diethyl 2-[(Z)-4-chlorobut-2-enyl]-2-hept-2-ynylpropanedioate
CID 102332553
diethyl 2-[(Z)-4-bromobut-2-enyl]-2-(3-phenylprop-2-ynyl)propanedioate
CID 177389121
diethyl 2-pent-3-ynyl-2-prop-2-enylpropanedioate
CID 101238764
dimethyl 2-but-2-ynyl-2-[(E)-3-(1-ethoxycyclopropyl)prop-2-enyl]propanedioate
CID 100994789
diethyl 2-pent-2-ynyl-2-prop-2-enylpropanedioate
CID 10880020
diethyl 2,2-bis(hex-3-enyl)propanedioate
CID 139700137
diethyl 2-(5,5-dimethylhex-2-ynyl)-2-prop-2-enylpropanedioate
CID 102185388
ethyl 2,2-dimethyldocosa-4,7,10,13,16,19-hexaenoate
CID 90712434
diethyl 2-[(Z)-3-iodoprop-2-enyl]-2-(7-methyloct-7-en-2-ynyl)propanedioate
CID 134835578

Frequently Asked Questions

What is the IUPAC name of diethyl 2-but-2-ynyl-2-[(E)-pent-2-enyl]propanedioate?
The IUPAC name of diethyl 2-but-2-ynyl-2-[(E)-pent-2-enyl]propanedioate (CID 15890717) is diethyl 2-but-2-ynyl-2-[(E)-pent-2-enyl]propanedioate.
What is the SMILES notation for diethyl 2-but-2-ynyl-2-[(E)-pent-2-enyl]propanedioate?
The canonical SMILES for diethyl 2-but-2-ynyl-2-[(E)-pent-2-enyl]propanedioate is CC#CCC(C/C=C/CC)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-but-2-ynyl-2-[(E)-pent-2-enyl]propanedioate?
The InChIKey is XUKNGZVGJMFRQG-PKNBQFBNSA-N. The full InChI is InChI=1S/C16H24O4/c1-5-9-11-13-16(12-10-6-2,14(17)19-7-3)15(18)20-8-4/h9,11H,5,7-8,12-13H2,1-4H3/b11-9+.
What are the key properties of diethyl 2-but-2-ynyl-2-[(E)-pent-2-enyl]propanedioate?
diethyl 2-but-2-ynyl-2-[(E)-pent-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-2-ynyl-2-[(E)-pent-2-enyl]propanedioate is sourced from PubChem (CID 15890717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).