3-(6-methoxy-1,3-benzodioxol-5-yl)butanal

C12H14O4 — CID 117317709

IUPAC3-(6-methoxy-1,3-benzodioxol-5-yl)butanal
SMILESCOc1cc2c(cc1C(C)CC=O)OCO2
InChIInChI=1S/C12H14O4/c1-8(3-4-13)9-5-11-12(16-7-15-11)6-10(9)14-2/h4-6,8H,3,7H2,1-2H3
InChIKeyKNZIGQGFPRLFTQ-UHFFFAOYSA-N
MW222.24 g/mol
LogP2.12
Rot. Bonds4

About 3-(6-methoxy-1,3-benzodioxol-5-yl)butanal

3-(6-methoxy-1,3-benzodioxol-5-yl)butanal (PubChem CID 117317709) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 3-(6-methoxy-1,3-benzodioxol-5-yl)butanal.

Molecular Properties

Compound Name3-(6-methoxy-1,3-benzodioxol-5-yl)butanal
PubChem CID117317709
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name3-(6-methoxy-1,3-benzodioxol-5-yl)butanal
SMILESCOc1cc2c(cc1C(C)CC=O)OCO2
InChIInChI=1S/C12H14O4/c1-8(3-4-13)9-5-11-12(16-7-15-11)6-10(9)14-2/h4-6,8H,3,7H2,1-2H3
InChIKeyKNZIGQGFPRLFTQ-UHFFFAOYSA-N
XLogP2.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 52.12
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

3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanal
CID 117344835
3-(6-methyl-1,3-benzodioxol-5-yl)butanal
CID 117294630
3-[5-(difluoromethyl)-2,4-dimethoxyphenyl]butanal
CID 117398999
3-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)butanal
CID 117384480
3-(4-fluoro-2-methoxy-5-methylphenyl)butanal
CID 117300280
3-(5-bromo-2-methoxyphenyl)butanal
CID 83844200
3-(5-chloro-2-methoxyphenyl)butanal
CID 83835315
3-[4-(difluoromethyl)-2-methoxyphenyl]butanal
CID 117328539
3-(4-hydroxy-5-methoxy-2,3-dimethylphenyl)butanal
CID 117318153
3-(6,7-dimethyl-1,3-benzodioxol-4-yl)butanal
CID 117314300
3-(4-methylsulfanyl-1,3-benzodioxol-5-yl)butanal
CID 117349350
3-(5-ethyl-2-hydroxy-3-methoxyphenyl)butanal
CID 117318165

Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxy-1,3-benzodioxol-5-yl)butanal?
The IUPAC name of 3-(6-methoxy-1,3-benzodioxol-5-yl)butanal (CID 117317709) is 3-(6-methoxy-1,3-benzodioxol-5-yl)butanal.
What is the SMILES notation for 3-(6-methoxy-1,3-benzodioxol-5-yl)butanal?
The canonical SMILES for 3-(6-methoxy-1,3-benzodioxol-5-yl)butanal is COc1cc2c(cc1C(C)CC=O)OCO2.
What is the InChIKey of 3-(6-methoxy-1,3-benzodioxol-5-yl)butanal?
The InChIKey is KNZIGQGFPRLFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-8(3-4-13)9-5-11-12(16-7-15-11)6-10(9)14-2/h4-6,8H,3,7H2,1-2H3.
What are the key properties of 3-(6-methoxy-1,3-benzodioxol-5-yl)butanal?
3-(6-methoxy-1,3-benzodioxol-5-yl)butanal has a molecular weight of 222.24 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methoxy-1,3-benzodioxol-5-yl)butanal is sourced from PubChem (CID 117317709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).