5-methyl-2-propan-2-yl-4a,5,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-4-one

C12H20O3 — CID 565936

IUPAC5-methyl-2-propan-2-yl-4a,5,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-4-one
SMILESCC(C)C1OC(=O)C2C(C)CCCC2O1
InChIInChI=1S/C12H20O3/c1-7(2)12-14-9-6-4-5-8(3)10(9)11(13)15-12/h7-10,12H,4-6H2,1-3H3
InChIKeyXKPKBPRMTQWXQU-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.35
Rot. Bonds1

About 5-methyl-2-propan-2-yl-4a,5,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-4-one

5-methyl-2-propan-2-yl-4a,5,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-4-one (PubChem CID 565936) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 5-methyl-2-propan-2-yl-4a,5,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-4-one.

Molecular Properties

Compound Name5-methyl-2-propan-2-yl-4a,5,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-4-one
PubChem CID565936
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name5-methyl-2-propan-2-yl-4a,5,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-4-one
SMILESCC(C)C1OC(=O)C2C(C)CCCC2O1
InChIInChI=1S/C12H20O3/c1-7(2)12-14-9-6-4-5-8(3)10(9)11(13)15-12/h7-10,12H,4-6H2,1-3H3
InChIKeyXKPKBPRMTQWXQU-UHFFFAOYSA-N
XLogP2.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-propan-2-yl-4a,5,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-4-one?
The IUPAC name of 5-methyl-2-propan-2-yl-4a,5,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-4-one (CID 565936) is 5-methyl-2-propan-2-yl-4a,5,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-4-one.
What is the SMILES notation for 5-methyl-2-propan-2-yl-4a,5,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-4-one?
The canonical SMILES for 5-methyl-2-propan-2-yl-4a,5,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-4-one is CC(C)C1OC(=O)C2C(C)CCCC2O1.
What is the InChIKey of 5-methyl-2-propan-2-yl-4a,5,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-4-one?
The InChIKey is XKPKBPRMTQWXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-7(2)12-14-9-6-4-5-8(3)10(9)11(13)15-12/h7-10,12H,4-6H2,1-3H3.
What are the key properties of 5-methyl-2-propan-2-yl-4a,5,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-4-one?
5-methyl-2-propan-2-yl-4a,5,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-4-one has a molecular weight of 212.29 g/mol, XLogP of 2.35, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-propan-2-yl-4a,5,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-4-one is sourced from PubChem (CID 565936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).