1,4-dipropyl-6,8-dioxabicyclo[3.2.1]octane

C12H22O2 — CID 59518688

IUPAC1,4-dipropyl-6,8-dioxabicyclo[3.2.1]octane
SMILESCCCC1CCC2(CCC)COC1O2
InChIInChI=1S/C12H22O2/c1-3-5-10-6-8-12(7-4-2)9-13-11(10)14-12/h10-11H,3-9H2,1-2H3
InChIKeyNMGDZZSNXZHJNJ-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.11
Rot. Bonds4

About 1,4-dipropyl-6,8-dioxabicyclo[3.2.1]octane

1,4-dipropyl-6,8-dioxabicyclo[3.2.1]octane (PubChem CID 59518688) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 1,4-dipropyl-6,8-dioxabicyclo[3.2.1]octane.

Molecular Properties

Compound Name1,4-dipropyl-6,8-dioxabicyclo[3.2.1]octane
PubChem CID59518688
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name1,4-dipropyl-6,8-dioxabicyclo[3.2.1]octane
SMILESCCCC1CCC2(CCC)COC1O2
InChIInChI=1S/C12H22O2/c1-3-5-10-6-8-12(7-4-2)9-13-11(10)14-12/h10-11H,3-9H2,1-2H3
InChIKeyNMGDZZSNXZHJNJ-UHFFFAOYSA-N
XLogP3.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,4-dipropyl-6,8-dioxabicyclo[3.2.1]octane?
The IUPAC name of 1,4-dipropyl-6,8-dioxabicyclo[3.2.1]octane (CID 59518688) is 1,4-dipropyl-6,8-dioxabicyclo[3.2.1]octane.
What is the SMILES notation for 1,4-dipropyl-6,8-dioxabicyclo[3.2.1]octane?
The canonical SMILES for 1,4-dipropyl-6,8-dioxabicyclo[3.2.1]octane is CCCC1CCC2(CCC)COC1O2.
What is the InChIKey of 1,4-dipropyl-6,8-dioxabicyclo[3.2.1]octane?
The InChIKey is NMGDZZSNXZHJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-3-5-10-6-8-12(7-4-2)9-13-11(10)14-12/h10-11H,3-9H2,1-2H3.
What are the key properties of 1,4-dipropyl-6,8-dioxabicyclo[3.2.1]octane?
1,4-dipropyl-6,8-dioxabicyclo[3.2.1]octane has a molecular weight of 198.31 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dipropyl-6,8-dioxabicyclo[3.2.1]octane is sourced from PubChem (CID 59518688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).