diethyl 2-but-2-ynyl-2-(3,3-difluoroprop-2-enyl)propanedioate

C14H18F2O4 — CID 102055412

IUPACdiethyl 2-but-2-ynyl-2-(3,3-difluoroprop-2-enyl)propanedioate
SMILESCC#CCC(CC=C(F)F)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H18F2O4/c1-4-7-9-14(10-8-11(15)16,12(17)19-5-2)13(18)20-6-3/h8H,5-6,9-10H2,1-3H3
InChIKeyDZTTXVCIHBXEEG-UHFFFAOYSA-N
MW288.29 g/mol
LogP2.68
Rot. Bonds7

About diethyl 2-but-2-ynyl-2-(3,3-difluoroprop-2-enyl)propanedioate

diethyl 2-but-2-ynyl-2-(3,3-difluoroprop-2-enyl)propanedioate (PubChem CID 102055412) has the molecular formula C14H18F2O4 and a molecular weight of 288.29 g/mol. Its IUPAC name is diethyl 2-but-2-ynyl-2-(3,3-difluoroprop-2-enyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-but-2-ynyl-2-(3,3-difluoroprop-2-enyl)propanedioate
PubChem CID102055412
Molecular FormulaC14H18F2O4
Molecular Weight288.29 g/mol
Exact Mass288.12
IUPAC Namediethyl 2-but-2-ynyl-2-(3,3-difluoroprop-2-enyl)propanedioate
SMILESCC#CCC(CC=C(F)F)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H18F2O4/c1-4-7-9-14(10-8-11(15)16,12(17)19-5-2)13(18)20-6-3/h8H,5-6,9-10H2,1-3H3
InChIKeyDZTTXVCIHBXEEG-UHFFFAOYSA-N
XLogP2.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 52.68
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

diethyl 2-but-2-ynyl-2-[(E)-pent-2-enyl]propanedioate
CID 15890717
diethyl 2-but-2-ynyl-2-[(2E)-penta-2,4-dienyl]propanedioate
CID 11022242
2-ethoxycarbonyl-2-propylhex-4-ynoic acid
CID 103974202
diethyl 2-pent-3-ynyl-2-prop-2-enylpropanedioate
CID 101238764
diethyl 2-but-2-ynyl-2-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]propanedioate
CID 101186856
diethyl 2-pent-2-ynyl-2-prop-2-enylpropanedioate
CID 10880020
diethyl 2-(5,5-dimethylhex-2-ynyl)-2-prop-2-enylpropanedioate
CID 102185388
dimethyl 2-but-2-ynyl-2-[(E)-3-(1-ethoxycyclopropyl)prop-2-enyl]propanedioate
CID 100994789
diethyl 2-(5-acetyloxypent-2-ynyl)-2-prop-2-enylpropanedioate
CID 102185390
CID 162397637
CID 162397637
diethyl 2-[(Z)-4-chlorobut-2-enyl]-2-hept-2-ynylpropanedioate
CID 102332553
2-ethoxycarbonyl-2-ethyl-5-methylhex-4-enoic acid
CID 88520456

Frequently Asked Questions

What is the IUPAC name of diethyl 2-but-2-ynyl-2-(3,3-difluoroprop-2-enyl)propanedioate?
The IUPAC name of diethyl 2-but-2-ynyl-2-(3,3-difluoroprop-2-enyl)propanedioate (CID 102055412) is diethyl 2-but-2-ynyl-2-(3,3-difluoroprop-2-enyl)propanedioate.
What is the SMILES notation for diethyl 2-but-2-ynyl-2-(3,3-difluoroprop-2-enyl)propanedioate?
The canonical SMILES for diethyl 2-but-2-ynyl-2-(3,3-difluoroprop-2-enyl)propanedioate is CC#CCC(CC=C(F)F)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-but-2-ynyl-2-(3,3-difluoroprop-2-enyl)propanedioate?
The InChIKey is DZTTXVCIHBXEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2O4/c1-4-7-9-14(10-8-11(15)16,12(17)19-5-2)13(18)20-6-3/h8H,5-6,9-10H2,1-3H3.
What are the key properties of diethyl 2-but-2-ynyl-2-(3,3-difluoroprop-2-enyl)propanedioate?
diethyl 2-but-2-ynyl-2-(3,3-difluoroprop-2-enyl)propanedioate has a molecular weight of 288.29 g/mol, XLogP of 2.68, 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-(3,3-difluoroprop-2-enyl)propanedioate is sourced from PubChem (CID 102055412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).