2-propan-2-yloxyethyl 5-oxohexanoate

C11H20O4 — CID 159219412

IUPAC2-propan-2-yloxyethyl 5-oxohexanoate
SMILESCC(=O)CCCC(=O)OCCOC(C)C
InChIInChI=1S/C11H20O4/c1-9(2)14-7-8-15-11(13)6-4-5-10(3)12/h9H,4-8H2,1-3H3
InChIKeyUCRAGGFMVCIGLP-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.71
Rot. Bonds8

About 2-propan-2-yloxyethyl 5-oxohexanoate

2-propan-2-yloxyethyl 5-oxohexanoate (PubChem CID 159219412) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-propan-2-yloxyethyl 5-oxohexanoate.

Molecular Properties

Compound Name2-propan-2-yloxyethyl 5-oxohexanoate
PubChem CID159219412
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name2-propan-2-yloxyethyl 5-oxohexanoate
SMILESCC(=O)CCCC(=O)OCCOC(C)C
InChIInChI=1S/C11H20O4/c1-9(2)14-7-8-15-11(13)6-4-5-10(3)12/h9H,4-8H2,1-3H3
InChIKeyUCRAGGFMVCIGLP-UHFFFAOYSA-N
XLogP1.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis[2-(2-propan-2-yloxyethoxy)ethyl] hexanedioate
CID 122472522
propyl 5-propan-2-yloxypentanoate
CID 161272990
propyl 4-(2-propan-2-yloxyethoxy)butanoate
CID 121469615
ethyl 4-propan-2-yloxybutanoate
CID 59323565
4-methoxybutyl 5-oxohexanoate
CID 162425985
2-(2-hydroxyethoxy)ethyl 6-oxoheptanoate
CID 118889300
heptyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate
CID 121470147
octyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate
CID 121469565
dodecyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate
CID 121469697
2-propan-2-yloxyethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 87552870
2-propan-2-yloxyethyl 4-ethyloctadecanoate
CID 166965174
butyl 10-oxoundecanoate
CID 123682866

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxyethyl 5-oxohexanoate?
The IUPAC name of 2-propan-2-yloxyethyl 5-oxohexanoate (CID 159219412) is 2-propan-2-yloxyethyl 5-oxohexanoate.
What is the SMILES notation for 2-propan-2-yloxyethyl 5-oxohexanoate?
The canonical SMILES for 2-propan-2-yloxyethyl 5-oxohexanoate is CC(=O)CCCC(=O)OCCOC(C)C.
What is the InChIKey of 2-propan-2-yloxyethyl 5-oxohexanoate?
The InChIKey is UCRAGGFMVCIGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-9(2)14-7-8-15-11(13)6-4-5-10(3)12/h9H,4-8H2,1-3H3.
What are the key properties of 2-propan-2-yloxyethyl 5-oxohexanoate?
2-propan-2-yloxyethyl 5-oxohexanoate has a molecular weight of 216.28 g/mol, XLogP of 1.71, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yloxyethyl 5-oxohexanoate is sourced from PubChem (CID 159219412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).