3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanal

C13H16O4 — CID 117344835

IUPAC3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanal
SMILESCOc1cc2c(cc1C(C)CC=O)OCCO2
InChIInChI=1S/C13H16O4/c1-9(3-4-14)10-7-12-13(8-11(10)15-2)17-6-5-16-12/h4,7-9H,3,5-6H2,1-2H3
InChIKeyQECNNQGKIPRRMD-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.16
Rot. Bonds4

About 3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanal

3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanal (PubChem CID 117344835) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanal.

Molecular Properties

Compound Name3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanal
PubChem CID117344835
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanal
SMILESCOc1cc2c(cc1C(C)CC=O)OCCO2
InChIInChI=1S/C13H16O4/c1-9(3-4-14)10-7-12-13(8-11(10)15-2)17-6-5-16-12/h4,7-9H,3,5-6H2,1-2H3
InChIKeyQECNNQGKIPRRMD-UHFFFAOYSA-N
XLogP2.16
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.16
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-1,3-benzodioxol-5-yl)butanal
CID 117317709
3-(2,4-dimethoxyphenyl)butanal
CID 83834095
3-[5-(difluoromethyl)-2,4-dimethoxyphenyl]butanal
CID 117398999
3-(4-fluoro-2-methoxy-5-methylphenyl)butanal
CID 117300280
3-(6-methyl-1,3-benzodioxol-5-yl)butanal
CID 117294630
3-(5-bromo-2-methoxyphenyl)butanal
CID 83844200
3-(5-chloro-2-methoxyphenyl)butanal
CID 83835315
3-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)butanal
CID 117384480
3-(5-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanal
CID 117484829
3-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanal
CID 117394943
3-(5-bromo-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)butanal
CID 117498256
3-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanal
CID 117314304

Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanal?
The IUPAC name of 3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanal (CID 117344835) is 3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanal.
What is the SMILES notation for 3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanal?
The canonical SMILES for 3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanal is COc1cc2c(cc1C(C)CC=O)OCCO2.
What is the InChIKey of 3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanal?
The InChIKey is QECNNQGKIPRRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-9(3-4-14)10-7-12-13(8-11(10)15-2)17-6-5-16-12/h4,7-9H,3,5-6H2,1-2H3.
What are the key properties of 3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanal?
3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanal has a molecular weight of 236.27 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanal is sourced from PubChem (CID 117344835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).