2-tert-butyl-6,7-dihydro-5H-cyclopenta[d][1,3]dioxin-4-one

C11H16O3 — CID 573789

IUPAC2-tert-butyl-6,7-dihydro-5H-cyclopenta[d][1,3]dioxin-4-one
SMILESCC(C)(C)C1OC(=O)C2=C(CCC2)O1
InChIInChI=1S/C11H16O3/c1-11(2,3)10-13-8-6-4-5-7(8)9(12)14-10/h10H,4-6H2,1-3H3
InChIKeyJWCSPGBLTIYTMB-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.37
Rot. Bonds

About 2-tert-butyl-6,7-dihydro-5H-cyclopenta[d][1,3]dioxin-4-one

2-tert-butyl-6,7-dihydro-5H-cyclopenta[d][1,3]dioxin-4-one (PubChem CID 573789) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 2-tert-butyl-6,7-dihydro-5H-cyclopenta[d][1,3]dioxin-4-one.

Molecular Properties

Compound Name2-tert-butyl-6,7-dihydro-5H-cyclopenta[d][1,3]dioxin-4-one
PubChem CID573789
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name2-tert-butyl-6,7-dihydro-5H-cyclopenta[d][1,3]dioxin-4-one
SMILESCC(C)(C)C1OC(=O)C2=C(CCC2)O1
InChIInChI=1S/C11H16O3/c1-11(2,3)10-13-8-6-4-5-7(8)9(12)14-10/h10H,4-6H2,1-3H3
InChIKeyJWCSPGBLTIYTMB-UHFFFAOYSA-N
XLogP2.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6,7-dihydro-5H-cyclopenta[d][1,3]dioxin-4-one?
The IUPAC name of 2-tert-butyl-6,7-dihydro-5H-cyclopenta[d][1,3]dioxin-4-one (CID 573789) is 2-tert-butyl-6,7-dihydro-5H-cyclopenta[d][1,3]dioxin-4-one.
What is the SMILES notation for 2-tert-butyl-6,7-dihydro-5H-cyclopenta[d][1,3]dioxin-4-one?
The canonical SMILES for 2-tert-butyl-6,7-dihydro-5H-cyclopenta[d][1,3]dioxin-4-one is CC(C)(C)C1OC(=O)C2=C(CCC2)O1.
What is the InChIKey of 2-tert-butyl-6,7-dihydro-5H-cyclopenta[d][1,3]dioxin-4-one?
The InChIKey is JWCSPGBLTIYTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-11(2,3)10-13-8-6-4-5-7(8)9(12)14-10/h10H,4-6H2,1-3H3.
What are the key properties of 2-tert-butyl-6,7-dihydro-5H-cyclopenta[d][1,3]dioxin-4-one?
2-tert-butyl-6,7-dihydro-5H-cyclopenta[d][1,3]dioxin-4-one has a molecular weight of 196.25 g/mol, XLogP of 2.37, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6,7-dihydro-5H-cyclopenta[d][1,3]dioxin-4-one is sourced from PubChem (CID 573789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).