2-propyl-3,6-dioxabicyclo[3.2.1]octan-7-one

C9H14O3 — CID 122213173

IUPAC2-propyl-3,6-dioxabicyclo[3.2.1]octan-7-one
SMILESCCCC1OCC2CC1C(=O)O2
InChIInChI=1S/C9H14O3/c1-2-3-8-7-4-6(5-11-8)12-9(7)10/h6-8H,2-5H2,1H3
InChIKeyJRVCSERNWKRVGS-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.12
Rot. Bonds2

About 2-propyl-3,6-dioxabicyclo[3.2.1]octan-7-one

2-propyl-3,6-dioxabicyclo[3.2.1]octan-7-one (PubChem CID 122213173) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 2-propyl-3,6-dioxabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Name2-propyl-3,6-dioxabicyclo[3.2.1]octan-7-one
PubChem CID122213173
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name2-propyl-3,6-dioxabicyclo[3.2.1]octan-7-one
SMILESCCCC1OCC2CC1C(=O)O2
InChIInChI=1S/C9H14O3/c1-2-3-8-7-4-6(5-11-8)12-9(7)10/h6-8H,2-5H2,1H3
InChIKeyJRVCSERNWKRVGS-UHFFFAOYSA-N
XLogP1.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-propyl-3,6-dioxabicyclo[3.2.1]octan-7-one?
The IUPAC name of 2-propyl-3,6-dioxabicyclo[3.2.1]octan-7-one (CID 122213173) is 2-propyl-3,6-dioxabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for 2-propyl-3,6-dioxabicyclo[3.2.1]octan-7-one?
The canonical SMILES for 2-propyl-3,6-dioxabicyclo[3.2.1]octan-7-one is CCCC1OCC2CC1C(=O)O2.
What is the InChIKey of 2-propyl-3,6-dioxabicyclo[3.2.1]octan-7-one?
The InChIKey is JRVCSERNWKRVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-2-3-8-7-4-6(5-11-8)12-9(7)10/h6-8H,2-5H2,1H3.
What are the key properties of 2-propyl-3,6-dioxabicyclo[3.2.1]octan-7-one?
2-propyl-3,6-dioxabicyclo[3.2.1]octan-7-one has a molecular weight of 170.21 g/mol, XLogP of 1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-3,6-dioxabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 122213173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).