1-(2,3,4a,5,6,7-hexahydro-1,4-benzodioxin-6-yl)ethanone

C10H14O3 — CID 123358075

IUPAC1-(2,3,4a,5,6,7-hexahydro-1,4-benzodioxin-6-yl)ethanone
SMILESCC(=O)C1CC=C2OCCOC2C1
InChIInChI=1S/C10H14O3/c1-7(11)8-2-3-9-10(6-8)13-5-4-12-9/h3,8,10H,2,4-6H2,1H3
InChIKeyVTBBELNDLBLCSH-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.28
Rot. Bonds1

About 1-(2,3,4a,5,6,7-hexahydro-1,4-benzodioxin-6-yl)ethanone

1-(2,3,4a,5,6,7-hexahydro-1,4-benzodioxin-6-yl)ethanone (PubChem CID 123358075) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 1-(2,3,4a,5,6,7-hexahydro-1,4-benzodioxin-6-yl)ethanone.

Molecular Properties

Compound Name1-(2,3,4a,5,6,7-hexahydro-1,4-benzodioxin-6-yl)ethanone
PubChem CID123358075
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name1-(2,3,4a,5,6,7-hexahydro-1,4-benzodioxin-6-yl)ethanone
SMILESCC(=O)C1CC=C2OCCOC2C1
InChIInChI=1S/C10H14O3/c1-7(11)8-2-3-9-10(6-8)13-5-4-12-9/h3,8,10H,2,4-6H2,1H3
InChIKeyVTBBELNDLBLCSH-UHFFFAOYSA-N
XLogP1.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(3-Chloropropoxy)-5-methoxycyclohex-3-en-1-yl]ethanone
CID 123393891
3,4a,5,6-tetrahydro-2H-1,4-benzodioxin-7-one
CID 139670653
8-methoxy-4a,5-dihydro-4H-chromen-3-one
CID 152320792
4-Ethoxy-3-methoxy-5-(methoxymethyl)cyclohex-2-en-1-one
CID 45094376
4,5-Dimethoxycyclohex-3-ene-1-carbaldehyde
CID 101928372

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4a,5,6,7-hexahydro-1,4-benzodioxin-6-yl)ethanone?
The IUPAC name of 1-(2,3,4a,5,6,7-hexahydro-1,4-benzodioxin-6-yl)ethanone (CID 123358075) is 1-(2,3,4a,5,6,7-hexahydro-1,4-benzodioxin-6-yl)ethanone.
What is the SMILES notation for 1-(2,3,4a,5,6,7-hexahydro-1,4-benzodioxin-6-yl)ethanone?
The canonical SMILES for 1-(2,3,4a,5,6,7-hexahydro-1,4-benzodioxin-6-yl)ethanone is CC(=O)C1CC=C2OCCOC2C1.
What is the InChIKey of 1-(2,3,4a,5,6,7-hexahydro-1,4-benzodioxin-6-yl)ethanone?
The InChIKey is VTBBELNDLBLCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-7(11)8-2-3-9-10(6-8)13-5-4-12-9/h3,8,10H,2,4-6H2,1H3.
What are the key properties of 1-(2,3,4a,5,6,7-hexahydro-1,4-benzodioxin-6-yl)ethanone?
1-(2,3,4a,5,6,7-hexahydro-1,4-benzodioxin-6-yl)ethanone has a molecular weight of 182.22 g/mol, XLogP of 1.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4a,5,6,7-hexahydro-1,4-benzodioxin-6-yl)ethanone is sourced from PubChem (CID 123358075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).