1-(2,2-dimethylpropanoyloxy)prop-2-enyl 2,2-dimethylpropanoate

C13H22O4 — CID 11708546

IUPAC1-(2,2-dimethylpropanoyloxy)prop-2-enyl 2,2-dimethylpropanoate
SMILESC=CC(OC(=O)C(C)(C)C)OC(=O)C(C)(C)C
InChIInChI=1S/C13H22O4/c1-8-9(16-10(14)12(2,3)4)17-11(15)13(5,6)7/h8-9H,1H2,2-7H3
InChIKeyRLVJIYAHTNZZPV-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.68
Rot. Bonds3

About 1-(2,2-dimethylpropanoyloxy)prop-2-enyl 2,2-dimethylpropanoate

1-(2,2-dimethylpropanoyloxy)prop-2-enyl 2,2-dimethylpropanoate (PubChem CID 11708546) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 1-(2,2-dimethylpropanoyloxy)prop-2-enyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name1-(2,2-dimethylpropanoyloxy)prop-2-enyl 2,2-dimethylpropanoate
PubChem CID11708546
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name1-(2,2-dimethylpropanoyloxy)prop-2-enyl 2,2-dimethylpropanoate
SMILESC=CC(OC(=O)C(C)(C)C)OC(=O)C(C)(C)C
InChIInChI=1S/C13H22O4/c1-8-9(16-10(14)12(2,3)4)17-11(15)13(5,6)7/h8-9H,1H2,2-7H3
InChIKeyRLVJIYAHTNZZPV-UHFFFAOYSA-N
XLogP2.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropanoyloxy)prop-2-enyl 2,2-dimethylpropanoate?
The IUPAC name of 1-(2,2-dimethylpropanoyloxy)prop-2-enyl 2,2-dimethylpropanoate (CID 11708546) is 1-(2,2-dimethylpropanoyloxy)prop-2-enyl 2,2-dimethylpropanoate.
What is the SMILES notation for 1-(2,2-dimethylpropanoyloxy)prop-2-enyl 2,2-dimethylpropanoate?
The canonical SMILES for 1-(2,2-dimethylpropanoyloxy)prop-2-enyl 2,2-dimethylpropanoate is C=CC(OC(=O)C(C)(C)C)OC(=O)C(C)(C)C.
What is the InChIKey of 1-(2,2-dimethylpropanoyloxy)prop-2-enyl 2,2-dimethylpropanoate?
The InChIKey is RLVJIYAHTNZZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-8-9(16-10(14)12(2,3)4)17-11(15)13(5,6)7/h8-9H,1H2,2-7H3.
What are the key properties of 1-(2,2-dimethylpropanoyloxy)prop-2-enyl 2,2-dimethylpropanoate?
1-(2,2-dimethylpropanoyloxy)prop-2-enyl 2,2-dimethylpropanoate has a molecular weight of 242.31 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropanoyloxy)prop-2-enyl 2,2-dimethylpropanoate is sourced from PubChem (CID 11708546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).