(2,2-dimethyl-3-prop-2-ynoyloxypropyl) prop-2-ynoate

C11H12O4 — CID 10976681

IUPAC(2,2-dimethyl-3-prop-2-ynoyloxypropyl) prop-2-ynoate
SMILESC#CC(=O)OCC(C)(C)COC(=O)C#C
InChIInChI=1S/C11H12O4/c1-5-9(12)14-7-11(3,4)8-15-10(13)6-2/h1-2H,7-8H2,3-4H3
InChIKeyOJVZNGCXDRHUQY-UHFFFAOYSA-N
MW208.21 g/mol
LogP0.37
Rot. Bonds4

About (2,2-dimethyl-3-prop-2-ynoyloxypropyl) prop-2-ynoate

(2,2-dimethyl-3-prop-2-ynoyloxypropyl) prop-2-ynoate (PubChem CID 10976681) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is (2,2-dimethyl-3-prop-2-ynoyloxypropyl) prop-2-ynoate.

Molecular Properties

Compound Name(2,2-dimethyl-3-prop-2-ynoyloxypropyl) prop-2-ynoate
PubChem CID10976681
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name(2,2-dimethyl-3-prop-2-ynoyloxypropyl) prop-2-ynoate
SMILESC#CC(=O)OCC(C)(C)COC(=O)C#C
InChIInChI=1S/C11H12O4/c1-5-9(12)14-7-11(3,4)8-15-10(13)6-2/h1-2H,7-8H2,3-4H3
InChIKeyOJVZNGCXDRHUQY-UHFFFAOYSA-N
XLogP0.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-3-prop-2-ynoyloxypropyl) prop-2-ynoate?
The IUPAC name of (2,2-dimethyl-3-prop-2-ynoyloxypropyl) prop-2-ynoate (CID 10976681) is (2,2-dimethyl-3-prop-2-ynoyloxypropyl) prop-2-ynoate.
What is the SMILES notation for (2,2-dimethyl-3-prop-2-ynoyloxypropyl) prop-2-ynoate?
The canonical SMILES for (2,2-dimethyl-3-prop-2-ynoyloxypropyl) prop-2-ynoate is C#CC(=O)OCC(C)(C)COC(=O)C#C.
What is the InChIKey of (2,2-dimethyl-3-prop-2-ynoyloxypropyl) prop-2-ynoate?
The InChIKey is OJVZNGCXDRHUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c1-5-9(12)14-7-11(3,4)8-15-10(13)6-2/h1-2H,7-8H2,3-4H3.
What are the key properties of (2,2-dimethyl-3-prop-2-ynoyloxypropyl) prop-2-ynoate?
(2,2-dimethyl-3-prop-2-ynoyloxypropyl) prop-2-ynoate has a molecular weight of 208.21 g/mol, XLogP of 0.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-3-prop-2-ynoyloxypropyl) prop-2-ynoate is sourced from PubChem (CID 10976681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).