6-(3,8-dioxabicyclo[3.2.1]octan-2-yl)-3-methylhexan-2-one

C13H22O3 — CID 23310800

IUPAC6-(3,8-dioxabicyclo[3.2.1]octan-2-yl)-3-methylhexan-2-one
SMILESCC(=O)C(C)CCCC1OCC2CCC1O2
InChIInChI=1S/C13H22O3/c1-9(10(2)14)4-3-5-12-13-7-6-11(16-13)8-15-12/h9,11-13H,3-8H2,1-2H3
InChIKeyIOCUEWMKOYEQCJ-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.33
Rot. Bonds5

About 6-(3,8-dioxabicyclo[3.2.1]octan-2-yl)-3-methylhexan-2-one

6-(3,8-dioxabicyclo[3.2.1]octan-2-yl)-3-methylhexan-2-one (PubChem CID 23310800) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 6-(3,8-dioxabicyclo[3.2.1]octan-2-yl)-3-methylhexan-2-one.

Molecular Properties

Compound Name6-(3,8-dioxabicyclo[3.2.1]octan-2-yl)-3-methylhexan-2-one
PubChem CID23310800
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name6-(3,8-dioxabicyclo[3.2.1]octan-2-yl)-3-methylhexan-2-one
SMILESCC(=O)C(C)CCCC1OCC2CCC1O2
InChIInChI=1S/C13H22O3/c1-9(10(2)14)4-3-5-12-13-7-6-11(16-13)8-15-12/h9,11-13H,3-8H2,1-2H3
InChIKeyIOCUEWMKOYEQCJ-UHFFFAOYSA-N
XLogP2.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(3,8-dioxabicyclo[3.2.1]octan-2-yl)-3-methylhexan-2-one?
The IUPAC name of 6-(3,8-dioxabicyclo[3.2.1]octan-2-yl)-3-methylhexan-2-one (CID 23310800) is 6-(3,8-dioxabicyclo[3.2.1]octan-2-yl)-3-methylhexan-2-one.
What is the SMILES notation for 6-(3,8-dioxabicyclo[3.2.1]octan-2-yl)-3-methylhexan-2-one?
The canonical SMILES for 6-(3,8-dioxabicyclo[3.2.1]octan-2-yl)-3-methylhexan-2-one is CC(=O)C(C)CCCC1OCC2CCC1O2.
What is the InChIKey of 6-(3,8-dioxabicyclo[3.2.1]octan-2-yl)-3-methylhexan-2-one?
The InChIKey is IOCUEWMKOYEQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-9(10(2)14)4-3-5-12-13-7-6-11(16-13)8-15-12/h9,11-13H,3-8H2,1-2H3.
What are the key properties of 6-(3,8-dioxabicyclo[3.2.1]octan-2-yl)-3-methylhexan-2-one?
6-(3,8-dioxabicyclo[3.2.1]octan-2-yl)-3-methylhexan-2-one has a molecular weight of 226.32 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,8-dioxabicyclo[3.2.1]octan-2-yl)-3-methylhexan-2-one is sourced from PubChem (CID 23310800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).