4-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,3-dioxolan-2-one

C13H20O3 — CID 20762815

IUPAC4-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,3-dioxolan-2-one
SMILESCC1C2CC(CC3COC(=O)O3)C(C2)C1C
InChIInChI=1S/C13H20O3/c1-7-8(2)12-5-9(7)3-10(12)4-11-6-15-13(14)16-11/h7-12H,3-6H2,1-2H3
InChIKeyJRGXDDYSCGYNAU-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.84
Rot. Bonds2

About 4-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,3-dioxolan-2-one

4-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,3-dioxolan-2-one (PubChem CID 20762815) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 4-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,3-dioxolan-2-one.

Molecular Properties

Compound Name4-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,3-dioxolan-2-one
PubChem CID20762815
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name4-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,3-dioxolan-2-one
SMILESCC1C2CC(CC3COC(=O)O3)C(C2)C1C
InChIInChI=1S/C13H20O3/c1-7-8(2)12-5-9(7)3-10(12)4-11-6-15-13(14)16-11/h7-12H,3-6H2,1-2H3
InChIKeyJRGXDDYSCGYNAU-UHFFFAOYSA-N
XLogP2.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,3-dioxolan-2-one?
The IUPAC name of 4-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,3-dioxolan-2-one (CID 20762815) is 4-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,3-dioxolan-2-one.
What is the SMILES notation for 4-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,3-dioxolan-2-one?
The canonical SMILES for 4-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,3-dioxolan-2-one is CC1C2CC(CC3COC(=O)O3)C(C2)C1C.
What is the InChIKey of 4-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,3-dioxolan-2-one?
The InChIKey is JRGXDDYSCGYNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-7-8(2)12-5-9(7)3-10(12)4-11-6-15-13(14)16-11/h7-12H,3-6H2,1-2H3.
What are the key properties of 4-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,3-dioxolan-2-one?
4-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,3-dioxolan-2-one has a molecular weight of 224.30 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,3-dioxolan-2-one is sourced from PubChem (CID 20762815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).