methyl 2-(4-formyl-1,3-benzodioxol-2-yl)acetate

C11H10O5 — CID 102017707

IUPACmethyl 2-(4-formyl-1,3-benzodioxol-2-yl)acetate
SMILESCOC(=O)CC1Oc2cccc(C=O)c2O1
InChIInChI=1S/C11H10O5/c1-14-9(13)5-10-15-8-4-2-3-7(6-12)11(8)16-10/h2-4,6,10H,5H2,1H3
InChIKeyIHCLZMCJFSDQIT-UHFFFAOYSA-N
MW222.20 g/mol
LogP1.16
Rot. Bonds3

About methyl 2-(4-formyl-1,3-benzodioxol-2-yl)acetate

methyl 2-(4-formyl-1,3-benzodioxol-2-yl)acetate (PubChem CID 102017707) has the molecular formula C11H10O5 and a molecular weight of 222.20 g/mol. Its IUPAC name is methyl 2-(4-formyl-1,3-benzodioxol-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-formyl-1,3-benzodioxol-2-yl)acetate
PubChem CID102017707
Molecular FormulaC11H10O5
Molecular Weight222.20 g/mol
Exact Mass222.05
IUPAC Namemethyl 2-(4-formyl-1,3-benzodioxol-2-yl)acetate
SMILESCOC(=O)CC1Oc2cccc(C=O)c2O1
InChIInChI=1S/C11H10O5/c1-14-9(13)5-10-15-8-4-2-3-7(6-12)11(8)16-10/h2-4,6,10H,5H2,1H3
InChIKeyIHCLZMCJFSDQIT-UHFFFAOYSA-N
XLogP1.16
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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methyl 2-(7-hydroxy-2,3-dihydro-1-benzofuran-3-yl)acetate
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methyl 4-(2-formyl-6-hydroxyphenyl)but-3-ynoate
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methyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-hydroxypropanoate
CID 97168065
methyl 4-(3-formyl-2-hydroxyphenyl)-3,4-dihydroxybutanoate
CID 171895459
methyl 4-(2-fluoro-3-formylphenyl)but-3-ynoate
CID 170469361
methyl 3-(7-oxabicyclo[4.1.0]hepta-1,3,5-trien-2-yl)prop-2-enoate
CID 87113568
methyl 3-(2-formylphenyl)-2,2-dimethyl-3-oxopropanoate
CID 10014249
3-acetyl-2-methoxybenzaldehyde
CID 148697874
methyl 2-formyl-6-methoxybenzoate
CID 12730360

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-formyl-1,3-benzodioxol-2-yl)acetate?
The IUPAC name of methyl 2-(4-formyl-1,3-benzodioxol-2-yl)acetate (CID 102017707) is methyl 2-(4-formyl-1,3-benzodioxol-2-yl)acetate.
What is the SMILES notation for methyl 2-(4-formyl-1,3-benzodioxol-2-yl)acetate?
The canonical SMILES for methyl 2-(4-formyl-1,3-benzodioxol-2-yl)acetate is COC(=O)CC1Oc2cccc(C=O)c2O1.
What is the InChIKey of methyl 2-(4-formyl-1,3-benzodioxol-2-yl)acetate?
The InChIKey is IHCLZMCJFSDQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O5/c1-14-9(13)5-10-15-8-4-2-3-7(6-12)11(8)16-10/h2-4,6,10H,5H2,1H3.
What are the key properties of methyl 2-(4-formyl-1,3-benzodioxol-2-yl)acetate?
methyl 2-(4-formyl-1,3-benzodioxol-2-yl)acetate has a molecular weight of 222.20 g/mol, XLogP of 1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-formyl-1,3-benzodioxol-2-yl)acetate is sourced from PubChem (CID 102017707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).