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

C14H26O5 — CID 91695421

IUPACpentyl 2-[2-(2-methylbutoxy)-2-oxoethoxy]acetate
SMILESCCCCCOC(=O)COCC(=O)OCC(C)CC
InChIInChI=1S/C14H26O5/c1-4-6-7-8-18-13(15)10-17-11-14(16)19-9-12(3)5-2/h12H,4-11H2,1-3H3
InChIKeyBAYQKUUFYQZYQS-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.33
Rot. Bonds11

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

pentyl 2-[2-(2-methylbutoxy)-2-oxoethoxy]acetate (PubChem CID 91695421) has the molecular formula C14H26O5 and a molecular weight of 274.36 g/mol. Its IUPAC name is pentyl 2-[2-(2-methylbutoxy)-2-oxoethoxy]acetate.

Molecular Properties

Compound Namepentyl 2-[2-(2-methylbutoxy)-2-oxoethoxy]acetate
PubChem CID91695421
Molecular FormulaC14H26O5
Molecular Weight274.36 g/mol
Exact Mass274.18
IUPAC Namepentyl 2-[2-(2-methylbutoxy)-2-oxoethoxy]acetate
SMILESCCCCCOC(=O)COCC(=O)OCC(C)CC
InChIInChI=1S/C14H26O5/c1-4-6-7-8-18-13(15)10-17-11-14(16)19-9-12(3)5-2/h12H,4-11H2,1-3H3
InChIKeyBAYQKUUFYQZYQS-UHFFFAOYSA-N
XLogP2.33
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.33
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-methylbutoxy)-2-oxoethoxy]acetate?
The IUPAC name of pentyl 2-[2-(2-methylbutoxy)-2-oxoethoxy]acetate (CID 91695421) is pentyl 2-[2-(2-methylbutoxy)-2-oxoethoxy]acetate.
What is the SMILES notation for pentyl 2-[2-(2-methylbutoxy)-2-oxoethoxy]acetate?
The canonical SMILES for pentyl 2-[2-(2-methylbutoxy)-2-oxoethoxy]acetate is CCCCCOC(=O)COCC(=O)OCC(C)CC.
What is the InChIKey of pentyl 2-[2-(2-methylbutoxy)-2-oxoethoxy]acetate?
The InChIKey is BAYQKUUFYQZYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O5/c1-4-6-7-8-18-13(15)10-17-11-14(16)19-9-12(3)5-2/h12H,4-11H2,1-3H3.
What are the key properties of pentyl 2-[2-(2-methylbutoxy)-2-oxoethoxy]acetate?
pentyl 2-[2-(2-methylbutoxy)-2-oxoethoxy]acetate has a molecular weight of 274.36 g/mol, XLogP of 2.33, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-[2-(2-methylbutoxy)-2-oxoethoxy]acetate is sourced from PubChem (CID 91695421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).