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

C11H16O3 — CID 548770

IUPAC2-tert-butyl-7,7a-dihydro-6H-cyclopenta[d][1,3]dioxin-4-one
SMILESCC(C)(C)C1OC(=O)C2=CCCC2O1
InChIInChI=1S/C11H16O3/c1-11(2,3)10-13-8-6-4-5-7(8)9(12)14-10/h5,8,10H,4,6H2,1-3H3
InChIKeyIITMPSFLQWJGEI-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.02
Rot. Bonds

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

2-tert-butyl-7,7a-dihydro-6H-cyclopenta[d][1,3]dioxin-4-one (PubChem CID 548770) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 2-tert-butyl-7,7a-dihydro-6H-cyclopenta[d][1,3]dioxin-4-one.

Molecular Properties

Compound Name2-tert-butyl-7,7a-dihydro-6H-cyclopenta[d][1,3]dioxin-4-one
PubChem CID548770
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name2-tert-butyl-7,7a-dihydro-6H-cyclopenta[d][1,3]dioxin-4-one
SMILESCC(C)(C)C1OC(=O)C2=CCCC2O1
InChIInChI=1S/C11H16O3/c1-11(2,3)10-13-8-6-4-5-7(8)9(12)14-10/h5,8,10H,4,6H2,1-3H3
InChIKeyIITMPSFLQWJGEI-UHFFFAOYSA-N
XLogP2.02
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 ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 2-propyl-2,5-dihydrofuran-3-carboxylate
CID 44240895
(2R,6R)-5-methylidene-2,6-dipropyl-1,3-dioxan-4-one
CID 15328655
Dimethyl 1-ethyl-8,8-dimethyl-6,10-dioxaspiro[4.5]deca-1,3-diene-3,4-dicarboxylate
CID 102020593
2-t-Butyl-5-ethylidene-6-methyl-[1,3]dioxan-4-one
CID 5372617
(2R,5Z,6R)-2-tert-butyl-5-ethylidene-6-methyl-1,3-dioxan-4-one
CID 14739221
(2R,5E,6R)-2-tert-butyl-6-methyl-5-pentylidene-1,3-dioxan-4-one
CID 14739224
(2R,5Z,6R)-2-tert-butyl-6-methyl-5-pentylidene-1,3-dioxan-4-one
CID 14739225
2-(2-methoxy-5-oxo-2H-furan-3-yl)-2,3-dihydropyran-4-one
CID 15765575
Cyclopenta-1,3-dioxin-4(6H)-one, 2-(1,1-dimethylethyl)-7,7a-dihydro-, (2s-trans)-
CID 91694336
2-Butyl-4-(oxan-2-yloxy)cyclopent-2-en-1-one
CID 12692833
methyl (Z)-7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-5-enoate
CID 12821218
(Z)-Methyl 7-((3R)-5-oxo-3-((tetrahydro-2H-pyran-2-yl)oxy)cyclopent-1-en-1-yl)hept-5-enoate
CID 12821219

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-7,7a-dihydro-6H-cyclopenta[d][1,3]dioxin-4-one?
The IUPAC name of 2-tert-butyl-7,7a-dihydro-6H-cyclopenta[d][1,3]dioxin-4-one (CID 548770) is 2-tert-butyl-7,7a-dihydro-6H-cyclopenta[d][1,3]dioxin-4-one.
What is the SMILES notation for 2-tert-butyl-7,7a-dihydro-6H-cyclopenta[d][1,3]dioxin-4-one?
The canonical SMILES for 2-tert-butyl-7,7a-dihydro-6H-cyclopenta[d][1,3]dioxin-4-one is CC(C)(C)C1OC(=O)C2=CCCC2O1.
What is the InChIKey of 2-tert-butyl-7,7a-dihydro-6H-cyclopenta[d][1,3]dioxin-4-one?
The InChIKey is IITMPSFLQWJGEI-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/h5,8,10H,4,6H2,1-3H3.
What are the key properties of 2-tert-butyl-7,7a-dihydro-6H-cyclopenta[d][1,3]dioxin-4-one?
2-tert-butyl-7,7a-dihydro-6H-cyclopenta[d][1,3]dioxin-4-one has a molecular weight of 196.25 g/mol, XLogP of 2.02, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-7,7a-dihydro-6H-cyclopenta[d][1,3]dioxin-4-one is sourced from PubChem (CID 548770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).