2,2-dimethyl-5,6,7,8,9,10-hexahydrocycloocta[d][1,3]dioxin-4-one

C12H18O3 — CID 21477262

IUPAC2,2-dimethyl-5,6,7,8,9,10-hexahydrocycloocta[d][1,3]dioxin-4-one
SMILESCC1(C)OC(=O)C2=C(CCCCCC2)O1
InChIInChI=1S/C12H18O3/c1-12(2)14-10-8-6-4-3-5-7-9(10)11(13)15-12/h3-8H2,1-2H3
InChIKeyCHQAKMAQABNKGC-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.90
Rot. Bonds

About 2,2-dimethyl-5,6,7,8,9,10-hexahydrocycloocta[d][1,3]dioxin-4-one

2,2-dimethyl-5,6,7,8,9,10-hexahydrocycloocta[d][1,3]dioxin-4-one (PubChem CID 21477262) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 2,2-dimethyl-5,6,7,8,9,10-hexahydrocycloocta[d][1,3]dioxin-4-one.

Molecular Properties

Compound Name2,2-dimethyl-5,6,7,8,9,10-hexahydrocycloocta[d][1,3]dioxin-4-one
PubChem CID21477262
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name2,2-dimethyl-5,6,7,8,9,10-hexahydrocycloocta[d][1,3]dioxin-4-one
SMILESCC1(C)OC(=O)C2=C(CCCCCC2)O1
InChIInChI=1S/C12H18O3/c1-12(2)14-10-8-6-4-3-5-7-9(10)11(13)15-12/h3-8H2,1-2H3
InChIKeyCHQAKMAQABNKGC-UHFFFAOYSA-N
XLogP2.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5,6,7,8,9,10-hexahydrocycloocta[d][1,3]dioxin-4-one?
The IUPAC name of 2,2-dimethyl-5,6,7,8,9,10-hexahydrocycloocta[d][1,3]dioxin-4-one (CID 21477262) is 2,2-dimethyl-5,6,7,8,9,10-hexahydrocycloocta[d][1,3]dioxin-4-one.
What is the SMILES notation for 2,2-dimethyl-5,6,7,8,9,10-hexahydrocycloocta[d][1,3]dioxin-4-one?
The canonical SMILES for 2,2-dimethyl-5,6,7,8,9,10-hexahydrocycloocta[d][1,3]dioxin-4-one is CC1(C)OC(=O)C2=C(CCCCCC2)O1.
What is the InChIKey of 2,2-dimethyl-5,6,7,8,9,10-hexahydrocycloocta[d][1,3]dioxin-4-one?
The InChIKey is CHQAKMAQABNKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-12(2)14-10-8-6-4-3-5-7-9(10)11(13)15-12/h3-8H2,1-2H3.
What are the key properties of 2,2-dimethyl-5,6,7,8,9,10-hexahydrocycloocta[d][1,3]dioxin-4-one?
2,2-dimethyl-5,6,7,8,9,10-hexahydrocycloocta[d][1,3]dioxin-4-one has a molecular weight of 210.27 g/mol, XLogP of 2.90, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5,6,7,8,9,10-hexahydrocycloocta[d][1,3]dioxin-4-one is sourced from PubChem (CID 21477262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).