5-but-3-enoxy-1,3-benzodioxole

C11H12O3 — CID 10511936

IUPAC5-but-3-enoxy-1,3-benzodioxole
SMILESC=CCCOc1ccc2c(c1)OCO2
InChIInChI=1S/C11H12O3/c1-2-3-6-12-9-4-5-10-11(7-9)14-8-13-10/h2,4-5,7H,1,3,6,8H2
InChIKeyLABNXTIQHDVUDJ-UHFFFAOYSA-N
MW192.21 g/mol
LogP2.37
Rot. Bonds4

About 5-but-3-enoxy-1,3-benzodioxole

5-but-3-enoxy-1,3-benzodioxole (PubChem CID 10511936) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is 5-but-3-enoxy-1,3-benzodioxole.

Molecular Properties

Compound Name5-but-3-enoxy-1,3-benzodioxole
PubChem CID10511936
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name5-but-3-enoxy-1,3-benzodioxole
SMILESC=CCCOc1ccc2c(c1)OCO2
InChIInChI=1S/C11H12O3/c1-2-3-6-12-9-4-5-10-11(7-9)14-8-13-10/h2,4-5,7H,1,3,6,8H2
InChIKeyLABNXTIQHDVUDJ-UHFFFAOYSA-N
XLogP2.37
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzodioxol-5-yloxy)-N,N-bis(prop-2-enyl)propane-1-sulfonamide
CID 16884291
2-[2-[2-(1,3-benzodioxol-5-yloxy)ethoxy]ethoxy]ethanamine
CID 82353580
3-[2-(1,3-benzodioxol-5-yloxy)ethoxy]aniline
CID 39372047
4-(1,3-benzodioxol-5-yloxy)-2,2-dimethylbutanenitrile
CID 65256760
3-(1,3-benzodioxol-5-yloxy)propane-1-sulfonate
CID 20593635
3-[2-(1,3-benzodioxol-5-yloxy)ethyl]azetidine
CID 107391556
1,3-benzodioxol-5-yl 3-(1,3-benzodioxol-5-yloxy)propanoate
CID 155681715
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]propan-2-amine
CID 14809521
5-(2-phenylsulfanylethoxy)-1,3-benzodioxole
CID 79404002
5-(2-methylpropoxy)-1,3-benzodioxole
CID 59144833
4-[4-[2-(1,3-benzodioxol-5-yloxy)ethoxy]-3-prop-2-enylphenyl]benzenecarboximidamide
CID 20673646
1-[2-(1,3-benzodioxol-5-yloxy)ethoxy]-2-methylpropan-2-amine
CID 82354144

Frequently Asked Questions

What is the IUPAC name of 5-but-3-enoxy-1,3-benzodioxole?
The IUPAC name of 5-but-3-enoxy-1,3-benzodioxole (CID 10511936) is 5-but-3-enoxy-1,3-benzodioxole.
What is the SMILES notation for 5-but-3-enoxy-1,3-benzodioxole?
The canonical SMILES for 5-but-3-enoxy-1,3-benzodioxole is C=CCCOc1ccc2c(c1)OCO2.
What is the InChIKey of 5-but-3-enoxy-1,3-benzodioxole?
The InChIKey is LABNXTIQHDVUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c1-2-3-6-12-9-4-5-10-11(7-9)14-8-13-10/h2,4-5,7H,1,3,6,8H2.
What are the key properties of 5-but-3-enoxy-1,3-benzodioxole?
5-but-3-enoxy-1,3-benzodioxole has a molecular weight of 192.21 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-enoxy-1,3-benzodioxole is sourced from PubChem (CID 10511936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).