1-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one

C9H14O3 — CID 134936285

IUPAC1-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one
SMILESCCC12COC(C)(CCC1=O)O2
InChIInChI=1S/C9H14O3/c1-3-9-6-11-8(2,12-9)5-4-7(9)10/h3-6H2,1-2H3
InChIKeyHGUDDHGECYUKFJ-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.26
Rot. Bonds1

About 1-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one

1-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one (PubChem CID 134936285) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 1-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one.

Molecular Properties

Compound Name1-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one
PubChem CID134936285
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name1-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one
SMILESCCC12COC(C)(CCC1=O)O2
InChIInChI=1S/C9H14O3/c1-3-9-6-11-8(2,12-9)5-4-7(9)10/h3-6H2,1-2H3
InChIKeyHGUDDHGECYUKFJ-UHFFFAOYSA-N
XLogP1.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one?
The IUPAC name of 1-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one (CID 134936285) is 1-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one.
What is the SMILES notation for 1-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one?
The canonical SMILES for 1-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one is CCC12COC(C)(CCC1=O)O2.
What is the InChIKey of 1-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one?
The InChIKey is HGUDDHGECYUKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-3-9-6-11-8(2,12-9)5-4-7(9)10/h3-6H2,1-2H3.
What are the key properties of 1-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one?
1-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one has a molecular weight of 170.21 g/mol, XLogP of 1.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one is sourced from PubChem (CID 134936285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).