tert-butyl 3-cyclohexyl-3-oxopropanoate

C13H22O3 — CID 14315994

IUPACtert-butyl 3-cyclohexyl-3-oxopropanoate
SMILESCC(C)(C)OC(=O)CC(=O)C1CCCCC1
InChIInChI=1S/C13H22O3/c1-13(2,3)16-12(15)9-11(14)10-7-5-4-6-8-10/h10H,4-9H2,1-3H3
InChIKeyPDMYKIIUCQGUMS-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.87
Rot. Bonds3

About tert-butyl 3-cyclohexyl-3-oxopropanoate

tert-butyl 3-cyclohexyl-3-oxopropanoate (PubChem CID 14315994) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is tert-butyl 3-cyclohexyl-3-oxopropanoate.

Molecular Properties

Compound Nametert-butyl 3-cyclohexyl-3-oxopropanoate
PubChem CID14315994
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Nametert-butyl 3-cyclohexyl-3-oxopropanoate
SMILESCC(C)(C)OC(=O)CC(=O)C1CCCCC1
InChIInChI=1S/C13H22O3/c1-13(2,3)16-12(15)9-11(14)10-7-5-4-6-8-10/h10H,4-9H2,1-3H3
InChIKeyPDMYKIIUCQGUMS-UHFFFAOYSA-N
XLogP2.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.87
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-cyclohexyl-3-oxopropanoate?
The IUPAC name of tert-butyl 3-cyclohexyl-3-oxopropanoate (CID 14315994) is tert-butyl 3-cyclohexyl-3-oxopropanoate.
What is the SMILES notation for tert-butyl 3-cyclohexyl-3-oxopropanoate?
The canonical SMILES for tert-butyl 3-cyclohexyl-3-oxopropanoate is CC(C)(C)OC(=O)CC(=O)C1CCCCC1.
What is the InChIKey of tert-butyl 3-cyclohexyl-3-oxopropanoate?
The InChIKey is PDMYKIIUCQGUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-13(2,3)16-12(15)9-11(14)10-7-5-4-6-8-10/h10H,4-9H2,1-3H3.
What are the key properties of tert-butyl 3-cyclohexyl-3-oxopropanoate?
tert-butyl 3-cyclohexyl-3-oxopropanoate has a molecular weight of 226.32 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-cyclohexyl-3-oxopropanoate is sourced from PubChem (CID 14315994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).