tert-butyl 3-(cyclohexen-1-yl)-3-oxopropanoate

C13H20O3 — CID 14736579

IUPACtert-butyl 3-(cyclohexen-1-yl)-3-oxopropanoate
SMILESCC(C)(C)OC(=O)CC(=O)C1=CCCCC1
InChIInChI=1S/C13H20O3/c1-13(2,3)16-12(15)9-11(14)10-7-5-4-6-8-10/h7H,4-6,8-9H2,1-3H3
InChIKeyGZCMLNPEDCTDNS-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.79
Rot. Bonds3

About tert-butyl 3-(cyclohexen-1-yl)-3-oxopropanoate

tert-butyl 3-(cyclohexen-1-yl)-3-oxopropanoate (PubChem CID 14736579) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is tert-butyl 3-(cyclohexen-1-yl)-3-oxopropanoate.

Molecular Properties

Compound Nametert-butyl 3-(cyclohexen-1-yl)-3-oxopropanoate
PubChem CID14736579
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Nametert-butyl 3-(cyclohexen-1-yl)-3-oxopropanoate
SMILESCC(C)(C)OC(=O)CC(=O)C1=CCCCC1
InChIInChI=1S/C13H20O3/c1-13(2,3)16-12(15)9-11(14)10-7-5-4-6-8-10/h7H,4-6,8-9H2,1-3H3
InChIKeyGZCMLNPEDCTDNS-UHFFFAOYSA-N
XLogP2.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.79
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-(cyclohexen-1-yl)-3-oxopropanoate?
The IUPAC name of tert-butyl 3-(cyclohexen-1-yl)-3-oxopropanoate (CID 14736579) is tert-butyl 3-(cyclohexen-1-yl)-3-oxopropanoate.
What is the SMILES notation for tert-butyl 3-(cyclohexen-1-yl)-3-oxopropanoate?
The canonical SMILES for tert-butyl 3-(cyclohexen-1-yl)-3-oxopropanoate is CC(C)(C)OC(=O)CC(=O)C1=CCCCC1.
What is the InChIKey of tert-butyl 3-(cyclohexen-1-yl)-3-oxopropanoate?
The InChIKey is GZCMLNPEDCTDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-13(2,3)16-12(15)9-11(14)10-7-5-4-6-8-10/h7H,4-6,8-9H2,1-3H3.
What are the key properties of tert-butyl 3-(cyclohexen-1-yl)-3-oxopropanoate?
tert-butyl 3-(cyclohexen-1-yl)-3-oxopropanoate has a molecular weight of 224.30 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(cyclohexen-1-yl)-3-oxopropanoate is sourced from PubChem (CID 14736579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).