4-(1,3-benzodioxol-5-yl)hexan-2-one

C13H16O3 — CID 11172048

IUPAC4-(1,3-benzodioxol-5-yl)hexan-2-one
SMILESCCC(CC(C)=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H16O3/c1-3-10(6-9(2)14)11-4-5-12-13(7-11)16-8-15-12/h4-5,7,10H,3,6,8H2,1-2H3
InChIKeyKBPVRTQKDPRGAV-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.89
Rot. Bonds4

About 4-(1,3-benzodioxol-5-yl)hexan-2-one

4-(1,3-benzodioxol-5-yl)hexan-2-one (PubChem CID 11172048) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)hexan-2-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)hexan-2-one
PubChem CID11172048
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name4-(1,3-benzodioxol-5-yl)hexan-2-one
SMILESCCC(CC(C)=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H16O3/c1-3-10(6-9(2)14)11-4-5-12-13(7-11)16-8-15-12/h4-5,7,10H,3,6,8H2,1-2H3
InChIKeyKBPVRTQKDPRGAV-UHFFFAOYSA-N
XLogP2.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(3S)-heptan-3-yl]-1,3-benzodioxole
CID 142262614
methyl N-[1-(1,3-benzodioxol-5-yl)-3-oxobutyl]carbamate
CID 16758971
(3S)-3-(1,3-benzodioxol-5-yl)-6-methylheptanoic acid
CID 7096848
3-(1,3-benzodioxol-5-yl)butanoic acid
CID 43211318
2-[1,3-benzodioxol-5-yl(hydroxy)methyl]butanoic acid
CID 62399238
(4S)-4-(1,3-benzodioxol-5-yl)nonanoyl chloride
CID 102048256
3-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid
CID 64528353
5-(1,3-benzodioxol-5-yl)-5-(methylamino)pentan-2-one
CID 116956150
1-(1,3-benzodioxol-5-yl)-1-methoxypropan-2-one
CID 14794258
3-[2-(1,3-benzodioxol-5-yl)butyl]-2,2-dimethyl-1,3-oxazolidine
CID 171797942
2-[1-(1,3-benzodioxol-5-yl)ethyl-butan-2-ylamino]acetic acid
CID 65062499
6-(1-chlorobutan-2-yl)-2,3-dihydro-1,4-benzodioxine
CID 82081024

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)hexan-2-one?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)hexan-2-one (CID 11172048) is 4-(1,3-benzodioxol-5-yl)hexan-2-one.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)hexan-2-one?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)hexan-2-one is CCC(CC(C)=O)c1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)hexan-2-one?
The InChIKey is KBPVRTQKDPRGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-3-10(6-9(2)14)11-4-5-12-13(7-11)16-8-15-12/h4-5,7,10H,3,6,8H2,1-2H3.
What are the key properties of 4-(1,3-benzodioxol-5-yl)hexan-2-one?
4-(1,3-benzodioxol-5-yl)hexan-2-one has a molecular weight of 220.27 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)hexan-2-one is sourced from PubChem (CID 11172048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).