tert-butyl 2-(3,4-dihydro-2H-pyran-5-yl)-2-oxoacetate

C11H16O4 — CID 71758155

IUPACtert-butyl 2-(3,4-dihydro-2H-pyran-5-yl)-2-oxoacetate
SMILESCC(C)(C)OC(=O)C(=O)C1=COCCC1
InChIInChI=1S/C11H16O4/c1-11(2,3)15-10(13)9(12)8-5-4-6-14-7-8/h7H,4-6H2,1-3H3
InChIKeyRBWBPKBUDROUOP-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.59
Rot. Bonds2

About tert-butyl 2-(3,4-dihydro-2H-pyran-5-yl)-2-oxoacetate

tert-butyl 2-(3,4-dihydro-2H-pyran-5-yl)-2-oxoacetate (PubChem CID 71758155) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is tert-butyl 2-(3,4-dihydro-2H-pyran-5-yl)-2-oxoacetate.

Molecular Properties

Compound Nametert-butyl 2-(3,4-dihydro-2H-pyran-5-yl)-2-oxoacetate
PubChem CID71758155
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Nametert-butyl 2-(3,4-dihydro-2H-pyran-5-yl)-2-oxoacetate
SMILESCC(C)(C)OC(=O)C(=O)C1=COCCC1
InChIInChI=1S/C11H16O4/c1-11(2,3)15-10(13)9(12)8-5-4-6-14-7-8/h7H,4-6H2,1-3H3
InChIKeyRBWBPKBUDROUOP-UHFFFAOYSA-N
XLogP1.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3,4-dihydro-2H-pyran-5-yl)-2-oxoacetate?
The IUPAC name of tert-butyl 2-(3,4-dihydro-2H-pyran-5-yl)-2-oxoacetate (CID 71758155) is tert-butyl 2-(3,4-dihydro-2H-pyran-5-yl)-2-oxoacetate.
What is the SMILES notation for tert-butyl 2-(3,4-dihydro-2H-pyran-5-yl)-2-oxoacetate?
The canonical SMILES for tert-butyl 2-(3,4-dihydro-2H-pyran-5-yl)-2-oxoacetate is CC(C)(C)OC(=O)C(=O)C1=COCCC1.
What is the InChIKey of tert-butyl 2-(3,4-dihydro-2H-pyran-5-yl)-2-oxoacetate?
The InChIKey is RBWBPKBUDROUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-11(2,3)15-10(13)9(12)8-5-4-6-14-7-8/h7H,4-6H2,1-3H3.
What are the key properties of tert-butyl 2-(3,4-dihydro-2H-pyran-5-yl)-2-oxoacetate?
tert-butyl 2-(3,4-dihydro-2H-pyran-5-yl)-2-oxoacetate has a molecular weight of 212.24 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3,4-dihydro-2H-pyran-5-yl)-2-oxoacetate is sourced from PubChem (CID 71758155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).