7-ethyl-2,3,4a,5,6,7-hexahydro-1,4-benzodioxine

C10H16O2 — CID 155182669

IUPAC7-ethyl-2,3,4a,5,6,7-hexahydro-1,4-benzodioxine
SMILESCCC1C=C2OCCOC2CC1
InChIInChI=1S/C10H16O2/c1-2-8-3-4-9-10(7-8)12-6-5-11-9/h7-9H,2-6H2,1H3
InChIKeyAFOWQCRNTLRWEZ-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.11
Rot. Bonds1

About 7-ethyl-2,3,4a,5,6,7-hexahydro-1,4-benzodioxine

7-ethyl-2,3,4a,5,6,7-hexahydro-1,4-benzodioxine (PubChem CID 155182669) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 7-ethyl-2,3,4a,5,6,7-hexahydro-1,4-benzodioxine.

Molecular Properties

Compound Name7-ethyl-2,3,4a,5,6,7-hexahydro-1,4-benzodioxine
PubChem CID155182669
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name7-ethyl-2,3,4a,5,6,7-hexahydro-1,4-benzodioxine
SMILESCCC1C=C2OCCOC2CC1
InChIInChI=1S/C10H16O2/c1-2-8-3-4-9-10(7-8)12-6-5-11-9/h7-9H,2-6H2,1H3
InChIKeyAFOWQCRNTLRWEZ-UHFFFAOYSA-N
XLogP2.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-2,3,4a,5,6,7-hexahydro-1,4-benzodioxine?
The IUPAC name of 7-ethyl-2,3,4a,5,6,7-hexahydro-1,4-benzodioxine (CID 155182669) is 7-ethyl-2,3,4a,5,6,7-hexahydro-1,4-benzodioxine.
What is the SMILES notation for 7-ethyl-2,3,4a,5,6,7-hexahydro-1,4-benzodioxine?
The canonical SMILES for 7-ethyl-2,3,4a,5,6,7-hexahydro-1,4-benzodioxine is CCC1C=C2OCCOC2CC1.
What is the InChIKey of 7-ethyl-2,3,4a,5,6,7-hexahydro-1,4-benzodioxine?
The InChIKey is AFOWQCRNTLRWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-2-8-3-4-9-10(7-8)12-6-5-11-9/h7-9H,2-6H2,1H3.
What are the key properties of 7-ethyl-2,3,4a,5,6,7-hexahydro-1,4-benzodioxine?
7-ethyl-2,3,4a,5,6,7-hexahydro-1,4-benzodioxine has a molecular weight of 168.24 g/mol, XLogP of 2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-2,3,4a,5,6,7-hexahydro-1,4-benzodioxine is sourced from PubChem (CID 155182669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).