3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylprop-2-enal

C13H14O4 — CID 79330785

IUPAC3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylprop-2-enal
SMILESCOc1cc(C=C(C)C=O)cc2c1OCCO2
InChIInChI=1S/C13H14O4/c1-9(8-14)5-10-6-11(15-2)13-12(7-10)16-3-4-17-13/h5-8H,3-4H2,1-2H3
InChIKeyXEXSIZHEOMPBRJ-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.07
Rot. Bonds3

About 3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylprop-2-enal

3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylprop-2-enal (PubChem CID 79330785) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is 3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylprop-2-enal.

Molecular Properties

Compound Name3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylprop-2-enal
PubChem CID79330785
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylprop-2-enal
SMILESCOc1cc(C=C(C)C=O)cc2c1OCCO2
InChIInChI=1S/C13H14O4/c1-9(8-14)5-10-6-11(15-2)13-12(7-10)16-3-4-17-13/h5-8H,3-4H2,1-2H3
InChIKeyXEXSIZHEOMPBRJ-UHFFFAOYSA-N
XLogP2.07
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N,2-dimethylprop-2-en-1-amine
CID 79340671
3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoic acid
CID 4962069
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 8856897
2-[(Z)-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]guanidine
CID 9057956
7-[(E)-but-1-enyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine
CID 142599018
1-[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylprop-2-enoyl]-2,3-dihydropyridin-6-one
CID 138670121
(4-cyanophenyl) (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 16559496
(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)-2-nitroprop-2-enal
CID 44603911
(E)-1-(5-ethylthiophen-2-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one
CID 34049102
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 31473603
(E)-1-(5-chloro-2,4-dimethoxyphenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one
CID 31473134
(E)-2-(4-fluorobenzoyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enenitrile
CID 9373001

Frequently Asked Questions

What is the IUPAC name of 3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylprop-2-enal?
The IUPAC name of 3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylprop-2-enal (CID 79330785) is 3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylprop-2-enal.
What is the SMILES notation for 3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylprop-2-enal?
The canonical SMILES for 3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylprop-2-enal is COc1cc(C=C(C)C=O)cc2c1OCCO2.
What is the InChIKey of 3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylprop-2-enal?
The InChIKey is XEXSIZHEOMPBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-9(8-14)5-10-6-11(15-2)13-12(7-10)16-3-4-17-13/h5-8H,3-4H2,1-2H3.
What are the key properties of 3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylprop-2-enal?
3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylprop-2-enal has a molecular weight of 234.25 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylprop-2-enal is sourced from PubChem (CID 79330785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).