1-(1,3-benzodioxol-5-ylmethoxy)pentan-2-one

C13H16O4 — CID 62043610

IUPAC1-(1,3-benzodioxol-5-ylmethoxy)pentan-2-one
SMILESCCCC(=O)COCc1ccc2c(c1)OCO2
InChIInChI=1S/C13H16O4/c1-2-3-11(14)8-15-7-10-4-5-12-13(6-10)17-9-16-12/h4-6H,2-3,7-9H2,1H3
InChIKeyKISTWHPFLFUJAE-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.30
Rot. Bonds6

About 1-(1,3-benzodioxol-5-ylmethoxy)pentan-2-one

1-(1,3-benzodioxol-5-ylmethoxy)pentan-2-one (PubChem CID 62043610) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethoxy)pentan-2-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethoxy)pentan-2-one
PubChem CID62043610
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name1-(1,3-benzodioxol-5-ylmethoxy)pentan-2-one
SMILESCCCC(=O)COCc1ccc2c(c1)OCO2
InChIInChI=1S/C13H16O4/c1-2-3-11(14)8-15-7-10-4-5-12-13(6-10)17-9-16-12/h4-6H,2-3,7-9H2,1H3
InChIKeyKISTWHPFLFUJAE-UHFFFAOYSA-N
XLogP2.30
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(propoxymethyl)-1,3-benzodioxole
CID 10262036
2-(1,3-benzodioxol-5-ylmethoxy)-1-cyclopropylethanone
CID 63906029
[1,3-benzodioxol-5-ylmethoxy(hydroxy)phosphinothioyl] butanoate
CID 57259642
1-(1,3-benzodioxol-5-yl)heptan-3-one
CID 167436498
5-(methoxymethoxymethyl)-1,3-benzodioxole
CID 20689919
2-(1,3-benzodioxol-5-ylmethoxy)pentanoic acid
CID 83038249
4-(1,3-benzodioxol-5-ylmethoxy)-2-methylbut-2-enoic acid
CID 77074985
5-(2-methoxyethoxymethoxymethyl)-1,3-benzodioxole
CID 13257944
5-[2-(trideuteriomethoxy)ethoxymethyl]-1,3-benzodioxole
CID 171395116
methyl 4-(1,3-benzodioxol-5-ylmethoxy)-2-ethylbut-2-enoate
CID 77100582
10-O-(1,3-benzodioxol-5-ylmethyl) 1-O-hexyl decanedioate
CID 91715105
3-(1,3-benzodioxol-5-ylmethoxy)-N-ethylpropan-1-amine
CID 62445902

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethoxy)pentan-2-one?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethoxy)pentan-2-one (CID 62043610) is 1-(1,3-benzodioxol-5-ylmethoxy)pentan-2-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethoxy)pentan-2-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethoxy)pentan-2-one is CCCC(=O)COCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethoxy)pentan-2-one?
The InChIKey is KISTWHPFLFUJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-2-3-11(14)8-15-7-10-4-5-12-13(6-10)17-9-16-12/h4-6H,2-3,7-9H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethoxy)pentan-2-one?
1-(1,3-benzodioxol-5-ylmethoxy)pentan-2-one has a molecular weight of 236.27 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethoxy)pentan-2-one is sourced from PubChem (CID 62043610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).