tert-butyl 2-methyl-3-(2-methyloxan-2-yl)-3-oxopropanoate

C14H24O4 — CID 80680853

IUPACtert-butyl 2-methyl-3-(2-methyloxan-2-yl)-3-oxopropanoate
SMILESCC(C(=O)OC(C)(C)C)C(=O)C1(C)CCCCO1
InChIInChI=1S/C14H24O4/c1-10(12(16)18-13(2,3)4)11(15)14(5)8-6-7-9-17-14/h10H,6-9H2,1-5H3
InChIKeyHLGSORNXXLDIAW-UHFFFAOYSA-N
MW256.34 g/mol
LogP2.49
Rot. Bonds3

About tert-butyl 2-methyl-3-(2-methyloxan-2-yl)-3-oxopropanoate

tert-butyl 2-methyl-3-(2-methyloxan-2-yl)-3-oxopropanoate (PubChem CID 80680853) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is tert-butyl 2-methyl-3-(2-methyloxan-2-yl)-3-oxopropanoate.

Molecular Properties

Compound Nametert-butyl 2-methyl-3-(2-methyloxan-2-yl)-3-oxopropanoate
PubChem CID80680853
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Nametert-butyl 2-methyl-3-(2-methyloxan-2-yl)-3-oxopropanoate
SMILESCC(C(=O)OC(C)(C)C)C(=O)C1(C)CCCCO1
InChIInChI=1S/C14H24O4/c1-10(12(16)18-13(2,3)4)11(15)14(5)8-6-7-9-17-14/h10H,6-9H2,1-5H3
InChIKeyHLGSORNXXLDIAW-UHFFFAOYSA-N
XLogP2.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-methyl-3-(2-methyloxan-2-yl)-3-oxopropanoate?
The IUPAC name of tert-butyl 2-methyl-3-(2-methyloxan-2-yl)-3-oxopropanoate (CID 80680853) is tert-butyl 2-methyl-3-(2-methyloxan-2-yl)-3-oxopropanoate.
What is the SMILES notation for tert-butyl 2-methyl-3-(2-methyloxan-2-yl)-3-oxopropanoate?
The canonical SMILES for tert-butyl 2-methyl-3-(2-methyloxan-2-yl)-3-oxopropanoate is CC(C(=O)OC(C)(C)C)C(=O)C1(C)CCCCO1.
What is the InChIKey of tert-butyl 2-methyl-3-(2-methyloxan-2-yl)-3-oxopropanoate?
The InChIKey is HLGSORNXXLDIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-10(12(16)18-13(2,3)4)11(15)14(5)8-6-7-9-17-14/h10H,6-9H2,1-5H3.
What are the key properties of tert-butyl 2-methyl-3-(2-methyloxan-2-yl)-3-oxopropanoate?
tert-butyl 2-methyl-3-(2-methyloxan-2-yl)-3-oxopropanoate has a molecular weight of 256.34 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-3-(2-methyloxan-2-yl)-3-oxopropanoate is sourced from PubChem (CID 80680853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).