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

C32H38O9 — CID 158984005

IUPAC2-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
SMILESCC(=O)OC=C(C)Cc1cc2c(cc1CC(C)C=O)OCO2.CC(C=O)Cc1cc2c(cc1CC(C)C=O)OCO2
InChIInChI=1S/C17H20O5.C15H18O4/c1-11(8-18)4-14-6-16-17(22-10-21-16)7-15(14)5-12(2)9-20-13(3)19;1-10(7-16)3-12-5-14-15(19-9-18-14)6-13(12)4-11(2)8-17/h6-9,11H,4-5,10H2,1-3H3;5-8,10-11H,3-4,9H2,1-2H3
InChIKeyJPIOQNGLMDSWIR-UHFFFAOYSA-N
MW566.65 g/mol
LogP4.97
Rot. Bonds12

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]prop-1-enyl] acetate

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 (PubChem CID 158984005) has the molecular formula C32H38O9 and a molecular weight of 566.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID158984005
Molecular FormulaC32H38O9
Molecular Weight566.65 g/mol
Exact Mass566.25
IUPAC Name2-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
SMILESCC(=O)OC=C(C)Cc1cc2c(cc1CC(C)C=O)OCO2.CC(C=O)Cc1cc2c(cc1CC(C)C=O)OCO2
InChIInChI=1S/C17H20O5.C15H18O4/c1-11(8-18)4-14-6-16-17(22-10-21-16)7-15(14)5-12(2)9-20-13(3)19;1-10(7-16)3-12-5-14-15(19-9-18-14)6-13(12)4-11(2)8-17/h6-9,11H,4-5,10H2,1-3H3;5-8,10-11H,3-4,9H2,1-2H3
InChIKeyJPIOQNGLMDSWIR-UHFFFAOYSA-N
XLogP4.97
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.65
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

2-methyl-3-[6-(2-methyl-3-oxopropyl)-1,3-benzodioxol-5-yl]propanal
CID 59325866
[3-(1,3-benzodioxol-5-yl)-2-methylprop-1-enyl] propanoate
CID 74381359
[(E)-3-(1,3-benzodioxol-5-yl)prop-1-enyl] acetate
CID 6440042
methyl 2-(1,3-benzodioxol-5-yloxy)propanoate
CID 4507465
S-[2-(1,3-benzodioxol-5-ylmethyl)-3-oxopropyl] ethanethioate
CID 22376747
N-(1,3-benzodioxol-5-ylmethyl)-2-(ethylamino)-N-methylacetamide
CID 60685568
N-(1,3-benzodioxol-5-yl)-2-methoxypropanamide
CID 47299436
3-(1,3-benzodioxol-5-ylamino)-2-methylbutanoic acid
CID 79391403
(3S)-3-(1,3-benzodioxol-5-yloxy)butan-2-one
CID 6934005
2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-N,3-dimethylbutanamide
CID 78800990
ethyl 2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]acetate
CID 167724083
2-[[6-(ethylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propanamide
CID 55012394

Frequently Asked Questions

What is the IUPAC name 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]prop-1-enyl] acetate?
The IUPAC name 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]prop-1-enyl] acetate (CID 158984005) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)OC=C(C)Cc1cc2c(cc1CC(C)C=O)OCO2.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;[2-methyl-3-[6-(2-methyl-3-oxopropyl)-1,3-benzodioxol-5-yl]prop-1-enyl] acetate?
The InChIKey is JPIOQNGLMDSWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O5.C15H18O4/c1-11(8-18)4-14-6-16-17(22-10-21-16)7-15(14)5-12(2)9-20-13(3)19;1-10(7-16)3-12-5-14-15(19-9-18-14)6-13(12)4-11(2)8-17/h6-9,11H,4-5,10H2,1-3H3;5-8,10-11H,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]prop-1-enyl] acetate?
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 has a molecular weight of 566.65 g/mol, XLogP of 4.97, 12 rotatable bonds, 0 hydrogen bond donors, and 9 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;[2-methyl-3-[6-(2-methyl-3-oxopropyl)-1,3-benzodioxol-5-yl]prop-1-enyl] acetate is sourced from PubChem (CID 158984005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).