1-(3a,4-dihydro-1,3-benzodioxol-5-yl)propan-2-one

C10H12O3 — CID 118245177

IUPAC1-(3a,4-dihydro-1,3-benzodioxol-5-yl)propan-2-one
SMILESCC(=O)C[13C]1=[13CH][13CH]=[13C]2OCO[13CH]2[13CH2]1
InChIInChI=1S/C10H12O3/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,10H,4-6H2,1H3/i2+1,3+1,5+1,8+1,9+1,10+1
InChIKeyVUJPYECRAOKCIU-GBDAEYFOSA-N
MW186.16 g/mol
LogP1.55
Rot. Bonds2

About 1-(3a,4-dihydro-1,3-benzodioxol-5-yl)propan-2-one

1-(3a,4-dihydro-1,3-benzodioxol-5-yl)propan-2-one (PubChem CID 118245177) has the molecular formula C10H12O3 and a molecular weight of 186.16 g/mol. Its IUPAC name is 1-(3a,4-dihydro-1,3-benzodioxol-5-yl)propan-2-one.

Molecular Properties

Compound Name1-(3a,4-dihydro-1,3-benzodioxol-5-yl)propan-2-one
PubChem CID118245177
Molecular FormulaC10H12O3
Molecular Weight186.16 g/mol
Exact Mass186.10
IUPAC Name1-(3a,4-dihydro-1,3-benzodioxol-5-yl)propan-2-one
SMILESCC(=O)C[13C]1=[13CH][13CH]=[13C]2OCO[13CH]2[13CH2]1
InChIInChI=1S/C10H12O3/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,10H,4-6H2,1H3/i2+1,3+1,5+1,8+1,9+1,10+1
InChIKeyVUJPYECRAOKCIU-GBDAEYFOSA-N
XLogP1.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.16
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3a,4-dihydro-1,3-benzodioxol-5-yl)propan-2-one?
The IUPAC name of 1-(3a,4-dihydro-1,3-benzodioxol-5-yl)propan-2-one (CID 118245177) is 1-(3a,4-dihydro-1,3-benzodioxol-5-yl)propan-2-one.
What is the SMILES notation for 1-(3a,4-dihydro-1,3-benzodioxol-5-yl)propan-2-one?
The canonical SMILES for 1-(3a,4-dihydro-1,3-benzodioxol-5-yl)propan-2-one is CC(=O)C[13C]1=[13CH][13CH]=[13C]2OCO[13CH]2[13CH2]1.
What is the InChIKey of 1-(3a,4-dihydro-1,3-benzodioxol-5-yl)propan-2-one?
The InChIKey is VUJPYECRAOKCIU-GBDAEYFOSA-N. The full InChI is InChI=1S/C10H12O3/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,10H,4-6H2,1H3/i2+1,3+1,5+1,8+1,9+1,10+1.
What are the key properties of 1-(3a,4-dihydro-1,3-benzodioxol-5-yl)propan-2-one?
1-(3a,4-dihydro-1,3-benzodioxol-5-yl)propan-2-one has a molecular weight of 186.16 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3a,4-dihydro-1,3-benzodioxol-5-yl)propan-2-one is sourced from PubChem (CID 118245177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).