diethyl 2-pent-2-ynyl-2-prop-2-ynylpropanedioate

C15H20O4 — CID 10934335

IUPACdiethyl 2-pent-2-ynyl-2-prop-2-ynylpropanedioate
SMILESC#CCC(CC#CCC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H20O4/c1-5-9-10-12-15(11-6-2,13(16)18-7-3)14(17)19-8-4/h2H,5,7-8,11-12H2,1,3-4H3
InChIKeyOZKPVCIVPOOFQX-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.93
Rot. Bonds6

About diethyl 2-pent-2-ynyl-2-prop-2-ynylpropanedioate

diethyl 2-pent-2-ynyl-2-prop-2-ynylpropanedioate (PubChem CID 10934335) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is diethyl 2-pent-2-ynyl-2-prop-2-ynylpropanedioate.

Molecular Properties

Compound Namediethyl 2-pent-2-ynyl-2-prop-2-ynylpropanedioate
PubChem CID10934335
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Namediethyl 2-pent-2-ynyl-2-prop-2-ynylpropanedioate
SMILESC#CCC(CC#CCC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H20O4/c1-5-9-10-12-15(11-6-2,13(16)18-7-3)14(17)19-8-4/h2H,5,7-8,11-12H2,1,3-4H3
InChIKeyOZKPVCIVPOOFQX-UHFFFAOYSA-N
XLogP1.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.93
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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Frequently Asked Questions

What is the IUPAC name of diethyl 2-pent-2-ynyl-2-prop-2-ynylpropanedioate?
The IUPAC name of diethyl 2-pent-2-ynyl-2-prop-2-ynylpropanedioate (CID 10934335) is diethyl 2-pent-2-ynyl-2-prop-2-ynylpropanedioate.
What is the SMILES notation for diethyl 2-pent-2-ynyl-2-prop-2-ynylpropanedioate?
The canonical SMILES for diethyl 2-pent-2-ynyl-2-prop-2-ynylpropanedioate is C#CCC(CC#CCC)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-pent-2-ynyl-2-prop-2-ynylpropanedioate?
The InChIKey is OZKPVCIVPOOFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-5-9-10-12-15(11-6-2,13(16)18-7-3)14(17)19-8-4/h2H,5,7-8,11-12H2,1,3-4H3.
What are the key properties of diethyl 2-pent-2-ynyl-2-prop-2-ynylpropanedioate?
diethyl 2-pent-2-ynyl-2-prop-2-ynylpropanedioate has a molecular weight of 264.32 g/mol, XLogP of 1.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-pent-2-ynyl-2-prop-2-ynylpropanedioate is sourced from PubChem (CID 10934335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).