8-propyl-3,5-dioxatricyclo[5.2.1.02,6]decan-4-one

C11H16O3 — CID 126514237

IUPAC8-propyl-3,5-dioxatricyclo[5.2.1.02,6]decan-4-one
SMILESCCCC1CC2CC1C1OC(=O)OC21
InChIInChI=1S/C11H16O3/c1-2-3-6-4-7-5-8(6)10-9(7)13-11(12)14-10/h6-10H,2-5H2,1H3
InChIKeySDGVFPNBQRRREY-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.35
Rot. Bonds2

About 8-propyl-3,5-dioxatricyclo[5.2.1.02,6]decan-4-one

8-propyl-3,5-dioxatricyclo[5.2.1.02,6]decan-4-one (PubChem CID 126514237) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 8-propyl-3,5-dioxatricyclo[5.2.1.02,6]decan-4-one.

Molecular Properties

Compound Name8-propyl-3,5-dioxatricyclo[5.2.1.02,6]decan-4-one
PubChem CID126514237
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name8-propyl-3,5-dioxatricyclo[5.2.1.02,6]decan-4-one
SMILESCCCC1CC2CC1C1OC(=O)OC21
InChIInChI=1S/C11H16O3/c1-2-3-6-4-7-5-8(6)10-9(7)13-11(12)14-10/h6-10H,2-5H2,1H3
InChIKeySDGVFPNBQRRREY-UHFFFAOYSA-N
XLogP2.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-propyl-3,5-dioxatricyclo[5.2.1.02,6]decan-4-one?
The IUPAC name of 8-propyl-3,5-dioxatricyclo[5.2.1.02,6]decan-4-one (CID 126514237) is 8-propyl-3,5-dioxatricyclo[5.2.1.02,6]decan-4-one.
What is the SMILES notation for 8-propyl-3,5-dioxatricyclo[5.2.1.02,6]decan-4-one?
The canonical SMILES for 8-propyl-3,5-dioxatricyclo[5.2.1.02,6]decan-4-one is CCCC1CC2CC1C1OC(=O)OC21.
What is the InChIKey of 8-propyl-3,5-dioxatricyclo[5.2.1.02,6]decan-4-one?
The InChIKey is SDGVFPNBQRRREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-2-3-6-4-7-5-8(6)10-9(7)13-11(12)14-10/h6-10H,2-5H2,1H3.
What are the key properties of 8-propyl-3,5-dioxatricyclo[5.2.1.02,6]decan-4-one?
8-propyl-3,5-dioxatricyclo[5.2.1.02,6]decan-4-one has a molecular weight of 196.25 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-propyl-3,5-dioxatricyclo[5.2.1.02,6]decan-4-one is sourced from PubChem (CID 126514237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).