tert-butyl 2-oxooxane-3-carboxylate

C10H16O4 — CID 10262184

IUPACtert-butyl 2-oxooxane-3-carboxylate
SMILESCC(C)(C)OC(=O)C1CCCOC1=O
InChIInChI=1S/C10H16O4/c1-10(2,3)14-9(12)7-5-4-6-13-8(7)11/h7H,4-6H2,1-3H3
InChIKeyYHACLTLVEPFQPT-UHFFFAOYSA-N
MW200.23 g/mol
LogP1.28
Rot. Bonds1

About tert-butyl 2-oxooxane-3-carboxylate

tert-butyl 2-oxooxane-3-carboxylate (PubChem CID 10262184) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is tert-butyl 2-oxooxane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-oxooxane-3-carboxylate
PubChem CID10262184
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Nametert-butyl 2-oxooxane-3-carboxylate
SMILESCC(C)(C)OC(=O)C1CCCOC1=O
InChIInChI=1S/C10H16O4/c1-10(2,3)14-9(12)7-5-4-6-13-8(7)11/h7H,4-6H2,1-3H3
InChIKeyYHACLTLVEPFQPT-UHFFFAOYSA-N
XLogP1.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.28
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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Related Compounds

1,3-Diethyl 2-(1-oxopropyl)propanedioate
CID 30720
Tetraethyl 1,1,3,3-propanetetracarboxylate
CID 220073
Triethyl 2,2,4-pentanetricarboxylate
CID 295548
Methyl 4-oxooxane-3-carboxylate
CID 14666555
Methyl oxane-3-carboxylate
CID 13082554
Methyl 3-methyl-4-oxooxane-3-carboxylate
CID 68819284
Diethyl isobutyroylmalonate
CID 300036
ethyl 3,4,5,6-tetrahydro-2-oxo-2H-pyran-3-carboxylate
CID 10261551
1,1-Diethyl 3-methyl propane-1,1,3-tricarboxylate
CID 220068
Methyl 3-fluoro-4-oxooxane-3-carboxylate
CID 132371492
Tert-butyl 3-fluoro-2-oxooxane-3-carboxylate
CID 102574653
Diethyl 5-fluoro-5-methyloxane-3,3-dicarboxylate
CID 177851394

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-oxooxane-3-carboxylate?
The IUPAC name of tert-butyl 2-oxooxane-3-carboxylate (CID 10262184) is tert-butyl 2-oxooxane-3-carboxylate.
What is the SMILES notation for tert-butyl 2-oxooxane-3-carboxylate?
The canonical SMILES for tert-butyl 2-oxooxane-3-carboxylate is CC(C)(C)OC(=O)C1CCCOC1=O.
What is the InChIKey of tert-butyl 2-oxooxane-3-carboxylate?
The InChIKey is YHACLTLVEPFQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-10(2,3)14-9(12)7-5-4-6-13-8(7)11/h7H,4-6H2,1-3H3.
What are the key properties of tert-butyl 2-oxooxane-3-carboxylate?
tert-butyl 2-oxooxane-3-carboxylate has a molecular weight of 200.23 g/mol, XLogP of 1.28, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-oxooxane-3-carboxylate is sourced from PubChem (CID 10262184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).