3-methyl-1-(2-methylpropyl)-2,5-dioxabicyclo[2.2.1]heptane

C10H18O2 — CID 58002929

IUPAC3-methyl-1-(2-methylpropyl)-2,5-dioxabicyclo[2.2.1]heptane
SMILESCC(C)CC12COC(C1)C(C)O2
InChIInChI=1S/C10H18O2/c1-7(2)4-10-5-9(11-6-10)8(3)12-10/h7-9H,4-6H2,1-3H3
InChIKeyIWYYAFLKHXAWJS-UHFFFAOYSA-N
MW170.25 g/mol
LogP1.98
Rot. Bonds2

About 3-methyl-1-(2-methylpropyl)-2,5-dioxabicyclo[2.2.1]heptane

3-methyl-1-(2-methylpropyl)-2,5-dioxabicyclo[2.2.1]heptane (PubChem CID 58002929) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 3-methyl-1-(2-methylpropyl)-2,5-dioxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name3-methyl-1-(2-methylpropyl)-2,5-dioxabicyclo[2.2.1]heptane
PubChem CID58002929
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name3-methyl-1-(2-methylpropyl)-2,5-dioxabicyclo[2.2.1]heptane
SMILESCC(C)CC12COC(C1)C(C)O2
InChIInChI=1S/C10H18O2/c1-7(2)4-10-5-9(11-6-10)8(3)12-10/h7-9H,4-6H2,1-3H3
InChIKeyIWYYAFLKHXAWJS-UHFFFAOYSA-N
XLogP1.98
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

8,8-Diethyl-1,7-dioxaspiro[4.4]nonane
CID 135011811
2,5-Dimethyl-2-(2-methyloxolan-2-yl)oxolane
CID 567170
5-Methyl-2-(2-methyl-2-tetrahydrofuryl)tetrahydrofuran
CID 558958
4-Methoxy-2-(2-methylbutyl)oxolane
CID 59491019
2,5-Dimethyl-2-(2-tetrahydrofuryl)tetrahydrofuran
CID 567156
8,8-Diethyl-2,2-dimethyl-1,7-dioxaspiro[4.4]nonane
CID 11390222
8,8-Diethyl-2,2-dipentyl-1,7-dioxaspiro[4.4]nonane
CID 12181970
8,8-Diethyl-2-hexyl-1,7-dioxaspiro[4.4]nonane
CID 12181971
(3aR,5R,6S,6aR)-5-methyl-6-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 178417007
1-Methyl-2,6-dioxatricyclo[3.3.1.03,7]nonane
CID 12669312
3-Methyl-6-octyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 20758292
(1S,5R)-1,5-bis(methoxymethyl)-3-methyl-8-oxabicyclo[3.2.1]octane
CID 57666448

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-methylpropyl)-2,5-dioxabicyclo[2.2.1]heptane?
The IUPAC name of 3-methyl-1-(2-methylpropyl)-2,5-dioxabicyclo[2.2.1]heptane (CID 58002929) is 3-methyl-1-(2-methylpropyl)-2,5-dioxabicyclo[2.2.1]heptane.
What is the SMILES notation for 3-methyl-1-(2-methylpropyl)-2,5-dioxabicyclo[2.2.1]heptane?
The canonical SMILES for 3-methyl-1-(2-methylpropyl)-2,5-dioxabicyclo[2.2.1]heptane is CC(C)CC12COC(C1)C(C)O2.
What is the InChIKey of 3-methyl-1-(2-methylpropyl)-2,5-dioxabicyclo[2.2.1]heptane?
The InChIKey is IWYYAFLKHXAWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-7(2)4-10-5-9(11-6-10)8(3)12-10/h7-9H,4-6H2,1-3H3.
What are the key properties of 3-methyl-1-(2-methylpropyl)-2,5-dioxabicyclo[2.2.1]heptane?
3-methyl-1-(2-methylpropyl)-2,5-dioxabicyclo[2.2.1]heptane has a molecular weight of 170.25 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-methylpropyl)-2,5-dioxabicyclo[2.2.1]heptane is sourced from PubChem (CID 58002929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).