1,3-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one

C9H12O3 — CID 14352076

IUPAC1,3-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one
SMILESCC1CC2OC(C)(C=CC2=O)O1
InChIInChI=1S/C9H12O3/c1-6-5-8-7(10)3-4-9(2,11-6)12-8/h3-4,6,8H,5H2,1-2H3
InChIKeyZUMNECZKXSFIEC-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.04
Rot. Bonds

About 1,3-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one

1,3-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one (PubChem CID 14352076) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 1,3-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one.

Molecular Properties

Compound Name1,3-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one
PubChem CID14352076
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name1,3-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one
SMILESCC1CC2OC(C)(C=CC2=O)O1
InChIInChI=1S/C9H12O3/c1-6-5-8-7(10)3-4-9(2,11-6)12-8/h3-4,6,8H,5H2,1-2H3
InChIKeyZUMNECZKXSFIEC-UHFFFAOYSA-N
XLogP1.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one?
The IUPAC name of 1,3-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one (CID 14352076) is 1,3-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one.
What is the SMILES notation for 1,3-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one?
The canonical SMILES for 1,3-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one is CC1CC2OC(C)(C=CC2=O)O1.
What is the InChIKey of 1,3-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one?
The InChIKey is ZUMNECZKXSFIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-6-5-8-7(10)3-4-9(2,11-6)12-8/h3-4,6,8H,5H2,1-2H3.
What are the key properties of 1,3-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one?
1,3-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one has a molecular weight of 168.19 g/mol, XLogP of 1.04, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one is sourced from PubChem (CID 14352076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).