propyl 2-[2-oxo-2-(2,4,4-trimethylpentoxy)ethoxy]acetate

C15H28O5 — CID 91693631

IUPACpropyl 2-[2-oxo-2-(2,4,4-trimethylpentoxy)ethoxy]acetate
SMILESCCCOC(=O)COCC(=O)OCC(C)CC(C)(C)C
InChIInChI=1S/C15H28O5/c1-6-7-19-13(16)10-18-11-14(17)20-9-12(2)8-15(3,4)5/h12H,6-11H2,1-5H3
InChIKeyBSRINQJLJHQQSK-UHFFFAOYSA-N
MW288.38 g/mol
LogP2.57
Rot. Bonds9

About propyl 2-[2-oxo-2-(2,4,4-trimethylpentoxy)ethoxy]acetate

propyl 2-[2-oxo-2-(2,4,4-trimethylpentoxy)ethoxy]acetate (PubChem CID 91693631) has the molecular formula C15H28O5 and a molecular weight of 288.38 g/mol. Its IUPAC name is propyl 2-[2-oxo-2-(2,4,4-trimethylpentoxy)ethoxy]acetate.

Molecular Properties

Compound Namepropyl 2-[2-oxo-2-(2,4,4-trimethylpentoxy)ethoxy]acetate
PubChem CID91693631
Molecular FormulaC15H28O5
Molecular Weight288.38 g/mol
Exact Mass288.19
IUPAC Namepropyl 2-[2-oxo-2-(2,4,4-trimethylpentoxy)ethoxy]acetate
SMILESCCCOC(=O)COCC(=O)OCC(C)CC(C)(C)C
InChIInChI=1S/C15H28O5/c1-6-7-19-13(16)10-18-11-14(17)20-9-12(2)8-15(3,4)5/h12H,6-11H2,1-5H3
InChIKeyBSRINQJLJHQQSK-UHFFFAOYSA-N
XLogP2.57
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propyl 2-[2-oxo-2-(2,4,4-trimethylpentoxy)ethoxy]acetate?
The IUPAC name of propyl 2-[2-oxo-2-(2,4,4-trimethylpentoxy)ethoxy]acetate (CID 91693631) is propyl 2-[2-oxo-2-(2,4,4-trimethylpentoxy)ethoxy]acetate.
What is the SMILES notation for propyl 2-[2-oxo-2-(2,4,4-trimethylpentoxy)ethoxy]acetate?
The canonical SMILES for propyl 2-[2-oxo-2-(2,4,4-trimethylpentoxy)ethoxy]acetate is CCCOC(=O)COCC(=O)OCC(C)CC(C)(C)C.
What is the InChIKey of propyl 2-[2-oxo-2-(2,4,4-trimethylpentoxy)ethoxy]acetate?
The InChIKey is BSRINQJLJHQQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O5/c1-6-7-19-13(16)10-18-11-14(17)20-9-12(2)8-15(3,4)5/h12H,6-11H2,1-5H3.
What are the key properties of propyl 2-[2-oxo-2-(2,4,4-trimethylpentoxy)ethoxy]acetate?
propyl 2-[2-oxo-2-(2,4,4-trimethylpentoxy)ethoxy]acetate has a molecular weight of 288.38 g/mol, XLogP of 2.57, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[2-oxo-2-(2,4,4-trimethylpentoxy)ethoxy]acetate is sourced from PubChem (CID 91693631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).