ethanol;5-prop-2-enyl-1,3-benzodioxole

C12H16O3 — CID 175326771

IUPACethanol;5-prop-2-enyl-1,3-benzodioxole
SMILESC=CCc1ccc2c(c1)OCO2.CCO
InChIInChI=1S/C10H10O2.C2H6O/c1-2-3-8-4-5-9-10(6-8)12-7-11-9;1-2-3/h2,4-6H,1,3,7H2;3H,2H2,1H3
InChIKeyVHQNBLVDENBQQE-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.14
Rot. Bonds2

About ethanol;5-prop-2-enyl-1,3-benzodioxole

ethanol;5-prop-2-enyl-1,3-benzodioxole (PubChem CID 175326771) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is ethanol;5-prop-2-enyl-1,3-benzodioxole.

Molecular Properties

Compound Nameethanol;5-prop-2-enyl-1,3-benzodioxole
PubChem CID175326771
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Nameethanol;5-prop-2-enyl-1,3-benzodioxole
SMILESC=CCc1ccc2c(c1)OCO2.CCO
InChIInChI=1S/C10H10O2.C2H6O/c1-2-3-8-4-5-9-10(6-8)12-7-11-9;1-2-3/h2,4-6H,1,3,7H2;3H,2H2,1H3
InChIKeyVHQNBLVDENBQQE-UHFFFAOYSA-N
XLogP2.14
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methylidene-7-prop-2-enyl-1,5-benzodioxepine
CID 10910586
N-(1,3-benzodioxol-5-ylmethyl)-N-prop-2-enylprop-2-en-1-amine
CID 15932105
10-prop-2-enyl-2,3,6,7-tetrahydro-1,8,4,5-benzodioxadithiecine
CID 163664812
[1,3-benzodioxol-5-ylmethyl(methyl)amino]methanol
CID 115229115
5-hept-6-enyl-1,3-benzodioxole
CID 18786525
1-(1,3-benzodioxol-5-yl)hex-5-en-3-ol
CID 122677545
5-[1-(2-methoxy-5-prop-2-enylphenyl)ethyl]-1,3-benzodioxole
CID 175742785
(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-ol
CID 16720165
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methoxy-4-prop-2-enylphenoxy)-N-methylacetamide
CID 17414877
5-ethyl-1,3-benzodioxole;N-methylethanamine
CID 158103316
acetylene;5-ethyl-1,3-benzodioxole;2-methylpropane
CID 142810291
[(E)-3-(1,3-benzodioxol-5-yl)prop-1-enyl] acetate
CID 6440042

Frequently Asked Questions

What is the IUPAC name of ethanol;5-prop-2-enyl-1,3-benzodioxole?
The IUPAC name of ethanol;5-prop-2-enyl-1,3-benzodioxole (CID 175326771) is ethanol;5-prop-2-enyl-1,3-benzodioxole.
What is the SMILES notation for ethanol;5-prop-2-enyl-1,3-benzodioxole?
The canonical SMILES for ethanol;5-prop-2-enyl-1,3-benzodioxole is C=CCc1ccc2c(c1)OCO2.CCO.
What is the InChIKey of ethanol;5-prop-2-enyl-1,3-benzodioxole?
The InChIKey is VHQNBLVDENBQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2.C2H6O/c1-2-3-8-4-5-9-10(6-8)12-7-11-9;1-2-3/h2,4-6H,1,3,7H2;3H,2H2,1H3.
What are the key properties of ethanol;5-prop-2-enyl-1,3-benzodioxole?
ethanol;5-prop-2-enyl-1,3-benzodioxole has a molecular weight of 208.26 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;5-prop-2-enyl-1,3-benzodioxole is sourced from PubChem (CID 175326771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).