butyl 4-ethyl-2,2,4-trimethyl-5-oxohexanoate

C15H28O3 — CID 58554707

IUPACbutyl 4-ethyl-2,2,4-trimethyl-5-oxohexanoate
SMILESCCCCOC(=O)C(C)(C)CC(C)(CC)C(C)=O
InChIInChI=1S/C15H28O3/c1-7-9-10-18-13(17)14(4,5)11-15(6,8-2)12(3)16/h7-11H2,1-6H3
InChIKeyOQLOSDVQLWPMFJ-UHFFFAOYSA-N
MW256.39 g/mol
LogP3.75
Rot. Bonds8

About butyl 4-ethyl-2,2,4-trimethyl-5-oxohexanoate

butyl 4-ethyl-2,2,4-trimethyl-5-oxohexanoate (PubChem CID 58554707) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is butyl 4-ethyl-2,2,4-trimethyl-5-oxohexanoate.

Molecular Properties

Compound Namebutyl 4-ethyl-2,2,4-trimethyl-5-oxohexanoate
PubChem CID58554707
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Namebutyl 4-ethyl-2,2,4-trimethyl-5-oxohexanoate
SMILESCCCCOC(=O)C(C)(C)CC(C)(CC)C(C)=O
InChIInChI=1S/C15H28O3/c1-7-9-10-18-13(17)14(4,5)11-15(6,8-2)12(3)16/h7-11H2,1-6H3
InChIKeyOQLOSDVQLWPMFJ-UHFFFAOYSA-N
XLogP3.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 butyl 4-ethyl-2,2,4-trimethyl-5-oxohexanoate?
The IUPAC name of butyl 4-ethyl-2,2,4-trimethyl-5-oxohexanoate (CID 58554707) is butyl 4-ethyl-2,2,4-trimethyl-5-oxohexanoate.
What is the SMILES notation for butyl 4-ethyl-2,2,4-trimethyl-5-oxohexanoate?
The canonical SMILES for butyl 4-ethyl-2,2,4-trimethyl-5-oxohexanoate is CCCCOC(=O)C(C)(C)CC(C)(CC)C(C)=O.
What is the InChIKey of butyl 4-ethyl-2,2,4-trimethyl-5-oxohexanoate?
The InChIKey is OQLOSDVQLWPMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O3/c1-7-9-10-18-13(17)14(4,5)11-15(6,8-2)12(3)16/h7-11H2,1-6H3.
What are the key properties of butyl 4-ethyl-2,2,4-trimethyl-5-oxohexanoate?
butyl 4-ethyl-2,2,4-trimethyl-5-oxohexanoate has a molecular weight of 256.39 g/mol, XLogP of 3.75, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-ethyl-2,2,4-trimethyl-5-oxohexanoate is sourced from PubChem (CID 58554707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).