1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,3-dione

C13H14O4 — CID 63319607

IUPAC1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,3-dione
SMILESCC(C)C(=O)CC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H14O4/c1-8(2)10(14)6-11(15)9-3-4-12-13(5-9)17-7-16-12/h3-5,8H,6-7H2,1-2H3
InChIKeyIWDWWMHBZICSBO-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.21
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,3-dione

1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,3-dione (PubChem CID 63319607) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,3-dione.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,3-dione
PubChem CID63319607
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,3-dione
SMILESCC(C)C(=O)CC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H14O4/c1-8(2)10(14)6-11(15)9-3-4-12-13(5-9)17-7-16-12/h3-5,8H,6-7H2,1-2H3
InChIKeyIWDWWMHBZICSBO-UHFFFAOYSA-N
XLogP2.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-(propan-2-ylamino)propan-1-one
CID 94262548
1-(1,3-benzodioxol-5-yl)-2-(ethylamino)ethanone
CID 82112937
1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propane-1,3-dione
CID 13263263
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-methylbutanoate
CID 55510766
1-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)ethanone
CID 82114127
1-(1,3-benzodioxol-5-yl)-2-(1,2,2-trifluoroethylamino)ethanone;ethane
CID 167488926
N-(3-oxopentan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 64991581
1-(1,3-benzodioxol-5-yl)-2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]ethanone
CID 91720396
1-(1,3-benzodioxol-5-yl)-2-[methyl(3-methylbutyl)amino]ethanone
CID 61429193
(2S)-1-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one;hydrochloride
CID 76967945
N,N-bis(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
CID 4668559
1-(1,3-benzodioxol-5-yl)-4-methyl-2-(methylamino)pentan-1-one
CID 163192846

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,3-dione?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,3-dione (CID 63319607) is 1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,3-dione.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,3-dione?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,3-dione is CC(C)C(=O)CC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,3-dione?
The InChIKey is IWDWWMHBZICSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-8(2)10(14)6-11(15)9-3-4-12-13(5-9)17-7-16-12/h3-5,8H,6-7H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,3-dione?
1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,3-dione has a molecular weight of 234.25 g/mol, XLogP of 2.21, 4 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-yl)-4-methylpentane-1,3-dione is sourced from PubChem (CID 63319607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).