bis(2,2-dimethylbut-3-ynyl) oxalate

C14H18O4 — CID 118020755

IUPACbis(2,2-dimethylbut-3-ynyl) oxalate
SMILESC#CC(C)(C)COC(=O)C(=O)OCC(C)(C)C#C
InChIInChI=1S/C14H18O4/c1-7-13(3,4)9-17-11(15)12(16)18-10-14(5,6)8-2/h1-2H,9-10H2,3-6H3
InChIKeyVPQQRWJZFWTMBB-UHFFFAOYSA-N
MW250.29 g/mol
LogP1.39
Rot. Bonds4

About bis(2,2-dimethylbut-3-ynyl) oxalate

bis(2,2-dimethylbut-3-ynyl) oxalate (PubChem CID 118020755) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is bis(2,2-dimethylbut-3-ynyl) oxalate.

Molecular Properties

Compound Namebis(2,2-dimethylbut-3-ynyl) oxalate
PubChem CID118020755
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Namebis(2,2-dimethylbut-3-ynyl) oxalate
SMILESC#CC(C)(C)COC(=O)C(=O)OCC(C)(C)C#C
InChIInChI=1S/C14H18O4/c1-7-13(3,4)9-17-11(15)12(16)18-10-14(5,6)8-2/h1-2H,9-10H2,3-6H3
InChIKeyVPQQRWJZFWTMBB-UHFFFAOYSA-N
XLogP1.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2,2-dimethylbut-3-ynyl) oxalate?
The IUPAC name of bis(2,2-dimethylbut-3-ynyl) oxalate (CID 118020755) is bis(2,2-dimethylbut-3-ynyl) oxalate.
What is the SMILES notation for bis(2,2-dimethylbut-3-ynyl) oxalate?
The canonical SMILES for bis(2,2-dimethylbut-3-ynyl) oxalate is C#CC(C)(C)COC(=O)C(=O)OCC(C)(C)C#C.
What is the InChIKey of bis(2,2-dimethylbut-3-ynyl) oxalate?
The InChIKey is VPQQRWJZFWTMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-7-13(3,4)9-17-11(15)12(16)18-10-14(5,6)8-2/h1-2H,9-10H2,3-6H3.
What are the key properties of bis(2,2-dimethylbut-3-ynyl) oxalate?
bis(2,2-dimethylbut-3-ynyl) oxalate has a molecular weight of 250.29 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2-dimethylbut-3-ynyl) oxalate is sourced from PubChem (CID 118020755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).