6-[3-(3-iodopropoxy)prop-1-enyl]-2,3-dihydro-1,4-benzodioxine

C14H17IO3 — CID 67413627

IUPAC6-[3-(3-iodopropoxy)prop-1-enyl]-2,3-dihydro-1,4-benzodioxine
SMILESICCCOCC=Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H17IO3/c15-6-2-8-16-7-1-3-12-4-5-13-14(11-12)18-10-9-17-13/h1,3-5,11H,2,6-10H2
InChIKeyRCDCLKCCVOAGJD-UHFFFAOYSA-N
MW360.19 g/mol
LogP3.31
Rot. Bonds6

About 6-[3-(3-iodopropoxy)prop-1-enyl]-2,3-dihydro-1,4-benzodioxine

6-[3-(3-iodopropoxy)prop-1-enyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 67413627) has the molecular formula C14H17IO3 and a molecular weight of 360.19 g/mol. Its IUPAC name is 6-[3-(3-iodopropoxy)prop-1-enyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-[3-(3-iodopropoxy)prop-1-enyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID67413627
Molecular FormulaC14H17IO3
Molecular Weight360.19 g/mol
Exact Mass360.02
IUPAC Name6-[3-(3-iodopropoxy)prop-1-enyl]-2,3-dihydro-1,4-benzodioxine
SMILESICCCOCC=Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H17IO3/c15-6-2-8-16-7-1-3-12-4-5-13-14(11-12)18-10-9-17-13/h1,3-5,11H,2,6-10H2
InChIKeyRCDCLKCCVOAGJD-UHFFFAOYSA-N
XLogP3.31
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.19
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enal
CID 170482023
6-[(E)-3-phenylprop-1-enyl]-2,3-dihydro-1,4-benzodioxine
CID 171681025
S-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enyl] ethanethioate
CID 169457916
(E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)but-3-en-1-amine
CID 63967606
1-[3-[(E)-3-(3H-1,2-benzodioxol-5-yl)prop-2-enoxy]propyl]pyrrolidine
CID 86621824
N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enyl]-2-methylpropan-1-amine
CID 79346981
[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enyl] methyl carbonate
CID 101356088
3-(1,3-benzodioxol-5-yl)prop-2-enyl 3-oxobutanoate
CID 57373270
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-hydroxy-N-methylprop-2-enamide
CID 54468623
3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 169481919
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid;hydrochloride
CID 175105253
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl chloride
CID 95927945

Frequently Asked Questions

What is the IUPAC name of 6-[3-(3-iodopropoxy)prop-1-enyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-[3-(3-iodopropoxy)prop-1-enyl]-2,3-dihydro-1,4-benzodioxine (CID 67413627) is 6-[3-(3-iodopropoxy)prop-1-enyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-[3-(3-iodopropoxy)prop-1-enyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-[3-(3-iodopropoxy)prop-1-enyl]-2,3-dihydro-1,4-benzodioxine is ICCCOCC=Cc1ccc2c(c1)OCCO2.
What is the InChIKey of 6-[3-(3-iodopropoxy)prop-1-enyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is RCDCLKCCVOAGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17IO3/c15-6-2-8-16-7-1-3-12-4-5-13-14(11-12)18-10-9-17-13/h1,3-5,11H,2,6-10H2.
What are the key properties of 6-[3-(3-iodopropoxy)prop-1-enyl]-2,3-dihydro-1,4-benzodioxine?
6-[3-(3-iodopropoxy)prop-1-enyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 360.19 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(3-iodopropoxy)prop-1-enyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 67413627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).