1,3,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one

C10H14O3 — CID 85419929

IUPAC1,3,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one
SMILESCC1=CC(=O)C2CC(C)OC1(C)O2
InChIInChI=1S/C10H14O3/c1-6-4-8(11)9-5-7(2)12-10(6,3)13-9/h4,7,9H,5H2,1-3H3
InChIKeyZNKUBHOIUUERAD-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.43
Rot. Bonds

About 1,3,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one

1,3,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one (PubChem CID 85419929) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 1,3,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one.

Molecular Properties

Compound Name1,3,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one
PubChem CID85419929
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name1,3,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one
SMILESCC1=CC(=O)C2CC(C)OC1(C)O2
InChIInChI=1S/C10H14O3/c1-6-4-8(11)9-5-7(2)12-10(6,3)13-9/h4,7,9H,5H2,1-3H3
InChIKeyZNKUBHOIUUERAD-UHFFFAOYSA-N
XLogP1.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1r,3s,5r)-3-Ethyl-1,8-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one
CID 14280317
1-Ethyl-4-methyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one
CID 134843795
(1r*,3s*,5s*)-3-Ethyl-1,8-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one
CID 14280316
(1R,3S,5R)-1,3,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one
CID 11159686
1,3-Dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one
CID 14352076
(1S,3R,4R,5S)-3-[(2R)-but-3-en-2-yl]-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one
CID 101360113

Frequently Asked Questions

What is the IUPAC name of 1,3,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one?
The IUPAC name of 1,3,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one (CID 85419929) is 1,3,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one.
What is the SMILES notation for 1,3,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one?
The canonical SMILES for 1,3,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one is CC1=CC(=O)C2CC(C)OC1(C)O2.
What is the InChIKey of 1,3,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one?
The InChIKey is ZNKUBHOIUUERAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-6-4-8(11)9-5-7(2)12-10(6,3)13-9/h4,7,9H,5H2,1-3H3.
What are the key properties of 1,3,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one?
1,3,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one has a molecular weight of 182.22 g/mol, XLogP of 1.43, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one is sourced from PubChem (CID 85419929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).