pentyl 2-[2-(2-ethylbutoxy)-2-oxoethoxy]acetate

C15H28O5 — CID 91691693

IUPACpentyl 2-[2-(2-ethylbutoxy)-2-oxoethoxy]acetate
SMILESCCCCCOC(=O)COCC(=O)OCC(CC)CC
InChIInChI=1S/C15H28O5/c1-4-7-8-9-19-14(16)11-18-12-15(17)20-10-13(5-2)6-3/h13H,4-12H2,1-3H3
InChIKeyUPKMCRBGINRVMG-UHFFFAOYSA-N
MW288.38 g/mol
LogP2.72
Rot. Bonds12

About pentyl 2-[2-(2-ethylbutoxy)-2-oxoethoxy]acetate

pentyl 2-[2-(2-ethylbutoxy)-2-oxoethoxy]acetate (PubChem CID 91691693) has the molecular formula C15H28O5 and a molecular weight of 288.38 g/mol. Its IUPAC name is pentyl 2-[2-(2-ethylbutoxy)-2-oxoethoxy]acetate.

Molecular Properties

Compound Namepentyl 2-[2-(2-ethylbutoxy)-2-oxoethoxy]acetate
PubChem CID91691693
Molecular FormulaC15H28O5
Molecular Weight288.38 g/mol
Exact Mass288.19
IUPAC Namepentyl 2-[2-(2-ethylbutoxy)-2-oxoethoxy]acetate
SMILESCCCCCOC(=O)COCC(=O)OCC(CC)CC
InChIInChI=1S/C15H28O5/c1-4-7-8-9-19-14(16)11-18-12-15(17)20-10-13(5-2)6-3/h13H,4-12H2,1-3H3
InChIKeyUPKMCRBGINRVMG-UHFFFAOYSA-N
XLogP2.72
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pentyl 2-[2-(2-ethylbutoxy)-2-oxoethoxy]acetate?
The IUPAC name of pentyl 2-[2-(2-ethylbutoxy)-2-oxoethoxy]acetate (CID 91691693) is pentyl 2-[2-(2-ethylbutoxy)-2-oxoethoxy]acetate.
What is the SMILES notation for pentyl 2-[2-(2-ethylbutoxy)-2-oxoethoxy]acetate?
The canonical SMILES for pentyl 2-[2-(2-ethylbutoxy)-2-oxoethoxy]acetate is CCCCCOC(=O)COCC(=O)OCC(CC)CC.
What is the InChIKey of pentyl 2-[2-(2-ethylbutoxy)-2-oxoethoxy]acetate?
The InChIKey is UPKMCRBGINRVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O5/c1-4-7-8-9-19-14(16)11-18-12-15(17)20-10-13(5-2)6-3/h13H,4-12H2,1-3H3.
What are the key properties of pentyl 2-[2-(2-ethylbutoxy)-2-oxoethoxy]acetate?
pentyl 2-[2-(2-ethylbutoxy)-2-oxoethoxy]acetate has a molecular weight of 288.38 g/mol, XLogP of 2.72, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-[2-(2-ethylbutoxy)-2-oxoethoxy]acetate is sourced from PubChem (CID 91691693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).