tert-butyl 3-[2-(methoxymethyl)oxolan-2-yl]-3-oxopropanoate

C13H22O5 — CID 129072282

IUPACtert-butyl 3-[2-(methoxymethyl)oxolan-2-yl]-3-oxopropanoate
SMILESCOCC1(C(=O)CC(=O)OC(C)(C)C)CCCO1
InChIInChI=1S/C13H22O5/c1-12(2,3)18-11(15)8-10(14)13(9-16-4)6-5-7-17-13/h5-9H2,1-4H3
InChIKeyKEHXHKNNKJSTHM-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.48
Rot. Bonds5

About tert-butyl 3-[2-(methoxymethyl)oxolan-2-yl]-3-oxopropanoate

tert-butyl 3-[2-(methoxymethyl)oxolan-2-yl]-3-oxopropanoate (PubChem CID 129072282) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is tert-butyl 3-[2-(methoxymethyl)oxolan-2-yl]-3-oxopropanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-(methoxymethyl)oxolan-2-yl]-3-oxopropanoate
PubChem CID129072282
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Nametert-butyl 3-[2-(methoxymethyl)oxolan-2-yl]-3-oxopropanoate
SMILESCOCC1(C(=O)CC(=O)OC(C)(C)C)CCCO1
InChIInChI=1S/C13H22O5/c1-12(2,3)18-11(15)8-10(14)13(9-16-4)6-5-7-17-13/h5-9H2,1-4H3
InChIKeyKEHXHKNNKJSTHM-UHFFFAOYSA-N
XLogP1.48
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[2-(methoxymethyl)oxolan-2-yl]-3-oxopropanoate?
The IUPAC name of tert-butyl 3-[2-(methoxymethyl)oxolan-2-yl]-3-oxopropanoate (CID 129072282) is tert-butyl 3-[2-(methoxymethyl)oxolan-2-yl]-3-oxopropanoate.
What is the SMILES notation for tert-butyl 3-[2-(methoxymethyl)oxolan-2-yl]-3-oxopropanoate?
The canonical SMILES for tert-butyl 3-[2-(methoxymethyl)oxolan-2-yl]-3-oxopropanoate is COCC1(C(=O)CC(=O)OC(C)(C)C)CCCO1.
What is the InChIKey of tert-butyl 3-[2-(methoxymethyl)oxolan-2-yl]-3-oxopropanoate?
The InChIKey is KEHXHKNNKJSTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5/c1-12(2,3)18-11(15)8-10(14)13(9-16-4)6-5-7-17-13/h5-9H2,1-4H3.
What are the key properties of tert-butyl 3-[2-(methoxymethyl)oxolan-2-yl]-3-oxopropanoate?
tert-butyl 3-[2-(methoxymethyl)oxolan-2-yl]-3-oxopropanoate has a molecular weight of 258.31 g/mol, XLogP of 1.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(methoxymethyl)oxolan-2-yl]-3-oxopropanoate is sourced from PubChem (CID 129072282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).