6-methoxy-5-prop-1-en-2-yl-2,3-dihydro-1,4-benzodioxine;2-methylbuta-1,3-diene

C17H22O3 — CID 86600725

IUPAC6-methoxy-5-prop-1-en-2-yl-2,3-dihydro-1,4-benzodioxine;2-methylbuta-1,3-diene
SMILESC=C(C)c1c(OC)ccc2c1OCCO2.C=CC(=C)C
InChIInChI=1S/C12H14O3.C5H8/c1-8(2)11-9(13-3)4-5-10-12(11)15-7-6-14-10;1-4-5(2)3/h4-5H,1,6-7H2,2-3H3;4H,1-2H2,3H3
InChIKeyICGJQTJZYAOQBM-UHFFFAOYSA-N
MW274.36 g/mol
LogP4.25
Rot. Bonds3

About 6-methoxy-5-prop-1-en-2-yl-2,3-dihydro-1,4-benzodioxine;2-methylbuta-1,3-diene

6-methoxy-5-prop-1-en-2-yl-2,3-dihydro-1,4-benzodioxine;2-methylbuta-1,3-diene (PubChem CID 86600725) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is 6-methoxy-5-prop-1-en-2-yl-2,3-dihydro-1,4-benzodioxine;2-methylbuta-1,3-diene.

Molecular Properties

Compound Name6-methoxy-5-prop-1-en-2-yl-2,3-dihydro-1,4-benzodioxine;2-methylbuta-1,3-diene
PubChem CID86600725
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name6-methoxy-5-prop-1-en-2-yl-2,3-dihydro-1,4-benzodioxine;2-methylbuta-1,3-diene
SMILESC=C(C)c1c(OC)ccc2c1OCCO2.C=CC(=C)C
InChIInChI=1S/C12H14O3.C5H8/c1-8(2)11-9(13-3)4-5-10-12(11)15-7-6-14-10;1-4-5(2)3/h4-5H,1,6-7H2,2-3H3;4H,1-2H2,3H3
InChIKeyICGJQTJZYAOQBM-UHFFFAOYSA-N
XLogP4.25
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-methoxy-5-prop-1-en-2-yl-2,3-dihydro-1,4-benzodioxine;2-methylbuta-1,3-diene with MolForge

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Related Compounds

1-(6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)ethanone
CID 84675883
5-methoxy-6-prop-2-enoxy-2,3-dihydro-1,4-benzodioxine
CID 121015180
2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)acetonitrile
CID 84778202
3,6,9,12-tetraoxatricyclo[6.4.2.02,7]tetradeca-1,7,13-triene
CID 54006719
1-(6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propan-2-amine
CID 117319889
2-(5-methoxy-1,3-benzodioxol-4-yl)-2-oxoacetic acid
CID 117321217
1-(6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)octan-1-ol
CID 11130179
2-amino-2-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)acetic acid
CID 117385402
ethyl 2-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-enoate
CID 15613474
3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N,2-dimethylprop-2-en-1-amine
CID 79340671
5-methoxy-2,3-dihydro-1-benzofuran-4-ol
CID 105432938
methyl 5-methoxy-2,3-dihydro-1-benzofuran-4-carboxylate
CID 10081776

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-5-prop-1-en-2-yl-2,3-dihydro-1,4-benzodioxine;2-methylbuta-1,3-diene?
The IUPAC name of 6-methoxy-5-prop-1-en-2-yl-2,3-dihydro-1,4-benzodioxine;2-methylbuta-1,3-diene (CID 86600725) is 6-methoxy-5-prop-1-en-2-yl-2,3-dihydro-1,4-benzodioxine;2-methylbuta-1,3-diene.
What is the SMILES notation for 6-methoxy-5-prop-1-en-2-yl-2,3-dihydro-1,4-benzodioxine;2-methylbuta-1,3-diene?
The canonical SMILES for 6-methoxy-5-prop-1-en-2-yl-2,3-dihydro-1,4-benzodioxine;2-methylbuta-1,3-diene is C=C(C)c1c(OC)ccc2c1OCCO2.C=CC(=C)C.
What is the InChIKey of 6-methoxy-5-prop-1-en-2-yl-2,3-dihydro-1,4-benzodioxine;2-methylbuta-1,3-diene?
The InChIKey is ICGJQTJZYAOQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3.C5H8/c1-8(2)11-9(13-3)4-5-10-12(11)15-7-6-14-10;1-4-5(2)3/h4-5H,1,6-7H2,2-3H3;4H,1-2H2,3H3.
What are the key properties of 6-methoxy-5-prop-1-en-2-yl-2,3-dihydro-1,4-benzodioxine;2-methylbuta-1,3-diene?
6-methoxy-5-prop-1-en-2-yl-2,3-dihydro-1,4-benzodioxine;2-methylbuta-1,3-diene has a molecular weight of 274.36 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-5-prop-1-en-2-yl-2,3-dihydro-1,4-benzodioxine;2-methylbuta-1,3-diene is sourced from PubChem (CID 86600725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).