2-methyl-3-[6-(2-methyl-3-oxopropyl)-1,3-benzodioxol-5-yl]propanal

C15H18O4 — CID 59325866

IUPAC2-methyl-3-[6-(2-methyl-3-oxopropyl)-1,3-benzodioxol-5-yl]propanal
SMILESCC(C=O)Cc1cc2c(cc1CC(C)C=O)OCO2
InChIInChI=1S/C15H18O4/c1-10(7-16)3-12-5-14-15(19-9-18-14)6-13(12)4-11(2)8-17/h5-8,10-11H,3-4,9H2,1-2H3
InChIKeyNHRNWYHPNUGEDV-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.17
Rot. Bonds6

About 2-methyl-3-[6-(2-methyl-3-oxopropyl)-1,3-benzodioxol-5-yl]propanal

2-methyl-3-[6-(2-methyl-3-oxopropyl)-1,3-benzodioxol-5-yl]propanal (PubChem CID 59325866) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-methyl-3-[6-(2-methyl-3-oxopropyl)-1,3-benzodioxol-5-yl]propanal.

Molecular Properties

Compound Name2-methyl-3-[6-(2-methyl-3-oxopropyl)-1,3-benzodioxol-5-yl]propanal
PubChem CID59325866
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name2-methyl-3-[6-(2-methyl-3-oxopropyl)-1,3-benzodioxol-5-yl]propanal
SMILESCC(C=O)Cc1cc2c(cc1CC(C)C=O)OCO2
InChIInChI=1S/C15H18O4/c1-10(7-16)3-12-5-14-15(19-9-18-14)6-13(12)4-11(2)8-17/h5-8,10-11H,3-4,9H2,1-2H3
InChIKeyNHRNWYHPNUGEDV-UHFFFAOYSA-N
XLogP2.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-[6-(2-methyl-3-oxopropyl)-1,3-benzodioxol-5-yl]propanal;[2-methyl-3-[6-(2-methyl-3-oxopropyl)-1,3-benzodioxol-5-yl]prop-1-enyl] acetate
CID 158984005
3-(2,3-dihydro-1-benzofuran-7-yl)-2-methylpropanal
CID 114746856
2-(6-nitroso-1,3-benzodioxol-5-yl)propanal
CID 89173580
3-(6-methyl-1,3-benzodioxol-5-yl)butanal
CID 117294630
3-(2,4-dichlorophenyl)-2-methylpropanal
CID 91884147
6-chloro-7-(2-methylbut-3-enyl)-2,3-dihydro-1,4-benzodioxine
CID 83922294
2-methyl-3-(6-propan-2-yl-1,3-benzodioxol-5-yl)propanoic acid
CID 117378866
(4R)-3-(1,3-benzodioxol-5-ylmethyl)-4-hydroxypentanal
CID 174832405
(2R)-1-(6-chloro-1,3-benzodioxol-5-yl)-N-methylpropan-2-amine
CID 124636589
3-(6-methoxy-1,3-benzodioxol-5-yl)butanal
CID 117317709
2-(1,3-benzodioxol-5-yl)-2-bromoacetaldehyde
CID 174358581
5-chloro-6-ethyl-1,3-benzodioxole;ethane
CID 176955593

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[6-(2-methyl-3-oxopropyl)-1,3-benzodioxol-5-yl]propanal?
The IUPAC name of 2-methyl-3-[6-(2-methyl-3-oxopropyl)-1,3-benzodioxol-5-yl]propanal (CID 59325866) is 2-methyl-3-[6-(2-methyl-3-oxopropyl)-1,3-benzodioxol-5-yl]propanal.
What is the SMILES notation for 2-methyl-3-[6-(2-methyl-3-oxopropyl)-1,3-benzodioxol-5-yl]propanal?
The canonical SMILES for 2-methyl-3-[6-(2-methyl-3-oxopropyl)-1,3-benzodioxol-5-yl]propanal is CC(C=O)Cc1cc2c(cc1CC(C)C=O)OCO2.
What is the InChIKey of 2-methyl-3-[6-(2-methyl-3-oxopropyl)-1,3-benzodioxol-5-yl]propanal?
The InChIKey is NHRNWYHPNUGEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-10(7-16)3-12-5-14-15(19-9-18-14)6-13(12)4-11(2)8-17/h5-8,10-11H,3-4,9H2,1-2H3.
What are the key properties of 2-methyl-3-[6-(2-methyl-3-oxopropyl)-1,3-benzodioxol-5-yl]propanal?
2-methyl-3-[6-(2-methyl-3-oxopropyl)-1,3-benzodioxol-5-yl]propanal has a molecular weight of 262.31 g/mol, XLogP of 2.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[6-(2-methyl-3-oxopropyl)-1,3-benzodioxol-5-yl]propanal is sourced from PubChem (CID 59325866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).