tert-butyl 3-oxohexanoate

C10H18O3 — CID 11424005

IUPACtert-butyl 3-oxohexanoate
SMILESCCCC(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C10H18O3/c1-5-6-8(11)7-9(12)13-10(2,3)4/h5-7H2,1-4H3
InChIKeyPALADXPGIYFJRU-UHFFFAOYSA-N
MW186.25 g/mol
LogP2.09
Rot. Bonds4

About tert-butyl 3-oxohexanoate

tert-butyl 3-oxohexanoate (PubChem CID 11424005) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is tert-butyl 3-oxohexanoate.

Molecular Properties

Compound Nametert-butyl 3-oxohexanoate
PubChem CID11424005
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Nametert-butyl 3-oxohexanoate
SMILESCCCC(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C10H18O3/c1-5-6-8(11)7-9(12)13-10(2,3)4/h5-7H2,1-4H3
InChIKeyPALADXPGIYFJRU-UHFFFAOYSA-N
XLogP2.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxohexanoate?
The IUPAC name of tert-butyl 3-oxohexanoate (CID 11424005) is tert-butyl 3-oxohexanoate.
What is the SMILES notation for tert-butyl 3-oxohexanoate?
The canonical SMILES for tert-butyl 3-oxohexanoate is CCCC(=O)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-oxohexanoate?
The InChIKey is PALADXPGIYFJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-5-6-8(11)7-9(12)13-10(2,3)4/h5-7H2,1-4H3.
What are the key properties of tert-butyl 3-oxohexanoate?
tert-butyl 3-oxohexanoate has a molecular weight of 186.25 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxohexanoate is sourced from PubChem (CID 11424005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).