tert-butyl 3-(1-ethoxycyclohexyl)-2-methyl-3-oxopropanoate

C16H28O4 — CID 116774910

IUPACtert-butyl 3-(1-ethoxycyclohexyl)-2-methyl-3-oxopropanoate
SMILESCCOC1(C(=O)C(C)C(=O)OC(C)(C)C)CCCCC1
InChIInChI=1S/C16H28O4/c1-6-19-16(10-8-7-9-11-16)13(17)12(2)14(18)20-15(3,4)5/h12H,6-11H2,1-5H3
InChIKeyZWZBXDWFCWOALU-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.27
Rot. Bonds5

About tert-butyl 3-(1-ethoxycyclohexyl)-2-methyl-3-oxopropanoate

tert-butyl 3-(1-ethoxycyclohexyl)-2-methyl-3-oxopropanoate (PubChem CID 116774910) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is tert-butyl 3-(1-ethoxycyclohexyl)-2-methyl-3-oxopropanoate.

Molecular Properties

Compound Nametert-butyl 3-(1-ethoxycyclohexyl)-2-methyl-3-oxopropanoate
PubChem CID116774910
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Nametert-butyl 3-(1-ethoxycyclohexyl)-2-methyl-3-oxopropanoate
SMILESCCOC1(C(=O)C(C)C(=O)OC(C)(C)C)CCCCC1
InChIInChI=1S/C16H28O4/c1-6-19-16(10-8-7-9-11-16)13(17)12(2)14(18)20-15(3,4)5/h12H,6-11H2,1-5H3
InChIKeyZWZBXDWFCWOALU-UHFFFAOYSA-N
XLogP3.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 3-(1-ethoxycyclohexyl)-2-methyl-3-oxopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1-ethoxycyclobutyl)-2-methylpropan-1-one
CID 176614668
tert-butyl 2-methyl-3-(2-methyloxan-2-yl)-3-oxopropanoate
CID 80680853
tert-butyl 2-[1-(chloromethyl)cyclohexyl]propanoate
CID 102439765
1-(1-ethoxycyclohexyl)but-3-yn-1-one
CID 116748359
tert-butyl 2-methyl-3-oxopentanoate
CID 11412794
methyl 2-(1-ethoxycyclopentanecarbonyl)hexanoate
CID 116774885
1-(1-ethoxycycloheptyl)prop-2-yn-1-one
CID 116750710
2-methyl-1-[1-(2-methylpropoxy)cyclohexyl]propan-1-one
CID 176614695
tert-butyl 2-[(1-hydroxycycloheptyl)methylamino]propanoate
CID 66338142
1-ethoxy-N'-(2-methylpropyl)cycloheptane-1-carboximidamide
CID 116780064
1-(1-ethoxycyclopentyl)-5-methylhexan-1-one
CID 116747883
1-(1-ethoxycyclopentyl)-2-methylprop-2-en-1-one
CID 116747766

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1-ethoxycyclohexyl)-2-methyl-3-oxopropanoate?
The IUPAC name of tert-butyl 3-(1-ethoxycyclohexyl)-2-methyl-3-oxopropanoate (CID 116774910) is tert-butyl 3-(1-ethoxycyclohexyl)-2-methyl-3-oxopropanoate.
What is the SMILES notation for tert-butyl 3-(1-ethoxycyclohexyl)-2-methyl-3-oxopropanoate?
The canonical SMILES for tert-butyl 3-(1-ethoxycyclohexyl)-2-methyl-3-oxopropanoate is CCOC1(C(=O)C(C)C(=O)OC(C)(C)C)CCCCC1.
What is the InChIKey of tert-butyl 3-(1-ethoxycyclohexyl)-2-methyl-3-oxopropanoate?
The InChIKey is ZWZBXDWFCWOALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4/c1-6-19-16(10-8-7-9-11-16)13(17)12(2)14(18)20-15(3,4)5/h12H,6-11H2,1-5H3.
What are the key properties of tert-butyl 3-(1-ethoxycyclohexyl)-2-methyl-3-oxopropanoate?
tert-butyl 3-(1-ethoxycyclohexyl)-2-methyl-3-oxopropanoate has a molecular weight of 284.40 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1-ethoxycyclohexyl)-2-methyl-3-oxopropanoate is sourced from PubChem (CID 116774910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).