2-(1,3-benzodioxol-5-ylmethoxy)-1-cyclopropylethanone

C13H14O4 — CID 63906029

IUPAC2-(1,3-benzodioxol-5-ylmethoxy)-1-cyclopropylethanone
SMILESO=C(COCc1ccc2c(c1)OCO2)C1CC1
InChIInChI=1S/C13H14O4/c14-11(10-2-3-10)7-15-6-9-1-4-12-13(5-9)17-8-16-12/h1,4-5,10H,2-3,6-8H2
InChIKeyWNAORIBUBCOXCF-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.91
Rot. Bonds5

About 2-(1,3-benzodioxol-5-ylmethoxy)-1-cyclopropylethanone

2-(1,3-benzodioxol-5-ylmethoxy)-1-cyclopropylethanone (PubChem CID 63906029) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethoxy)-1-cyclopropylethanone.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethoxy)-1-cyclopropylethanone
PubChem CID63906029
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name2-(1,3-benzodioxol-5-ylmethoxy)-1-cyclopropylethanone
SMILESO=C(COCc1ccc2c(c1)OCO2)C1CC1
InChIInChI=1S/C13H14O4/c14-11(10-2-3-10)7-15-6-9-1-4-12-13(5-9)17-8-16-12/h1,4-5,10H,2-3,6-8H2
InChIKeyWNAORIBUBCOXCF-UHFFFAOYSA-N
XLogP1.91
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-ylmethoxy)pentan-2-one
CID 62043610
2-(1,3-benzodioxol-5-yl)-1-cyclobutylethanone
CID 168896088
2-[(3-bromophenyl)methoxy]-1-cyclopropylethanone
CID 82826992
1,3-benzodioxol-5-ylmethyl 2-cyclopentylacetate
CID 55313867
N-(1,3-benzodioxol-5-ylmethyl)-N-methylcyclopropanecarboxamide
CID 60655395
5-(methoxymethoxymethyl)-1,3-benzodioxole
CID 20689919
5-(propoxymethyl)-1,3-benzodioxole
CID 10262036
N-[3-(1,3-benzodioxol-5-ylmethoxy)propyl]cyclopropanamine
CID 62445720
4-(1,3-benzodioxol-5-ylmethoxy)-2-methylbut-2-enoic acid
CID 77074985
1-(1,3-benzodioxol-5-yl)-2-[(4-bromophenyl)methoxy]ethanone
CID 82810494
(3aS,7aR)-2-[(2R)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 51642295
1,3-benzodioxol-5-ylmethyl 3-(trifluoromethyl)cyclohexane-1-carboxylate
CID 87044292

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethoxy)-1-cyclopropylethanone?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethoxy)-1-cyclopropylethanone (CID 63906029) is 2-(1,3-benzodioxol-5-ylmethoxy)-1-cyclopropylethanone.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethoxy)-1-cyclopropylethanone?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethoxy)-1-cyclopropylethanone is O=C(COCc1ccc2c(c1)OCO2)C1CC1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethoxy)-1-cyclopropylethanone?
The InChIKey is WNAORIBUBCOXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c14-11(10-2-3-10)7-15-6-9-1-4-12-13(5-9)17-8-16-12/h1,4-5,10H,2-3,6-8H2.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethoxy)-1-cyclopropylethanone?
2-(1,3-benzodioxol-5-ylmethoxy)-1-cyclopropylethanone has a molecular weight of 234.25 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethoxy)-1-cyclopropylethanone is sourced from PubChem (CID 63906029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).