[(E)-3-(1,3-benzodioxol-5-yl)prop-1-enyl] acetate

C12H12O4 — CID 6440042

IUPAC[(E)-3-(1,3-benzodioxol-5-yl)prop-1-enyl] acetate
SMILESCC(=O)O/C=C/Cc1ccc2c(c1)OCO2
InChIInChI=1S/C12H12O4/c1-9(13)14-6-2-3-10-4-5-11-12(7-10)16-8-15-11/h2,4-7H,3,8H2,1H3/b6-2+
InChIKeyAITBOCKNEMIZFG-QHHAFSJGSA-N
MW220.22 g/mol
LogP2.03
Rot. Bonds3

About [(E)-3-(1,3-benzodioxol-5-yl)prop-1-enyl] acetate

[(E)-3-(1,3-benzodioxol-5-yl)prop-1-enyl] acetate (PubChem CID 6440042) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is [(E)-3-(1,3-benzodioxol-5-yl)prop-1-enyl] acetate.

Molecular Properties

Compound Name[(E)-3-(1,3-benzodioxol-5-yl)prop-1-enyl] acetate
PubChem CID6440042
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name[(E)-3-(1,3-benzodioxol-5-yl)prop-1-enyl] acetate
SMILESCC(=O)O/C=C/Cc1ccc2c(c1)OCO2
InChIInChI=1S/C12H12O4/c1-9(13)14-6-2-3-10-4-5-11-12(7-10)16-8-15-11/h2,4-7H,3,8H2,1H3/b6-2+
InChIKeyAITBOCKNEMIZFG-QHHAFSJGSA-N
XLogP2.03
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

5-[(Z)-3-pentoxyprop-2-enyl]-1,3-benzodioxole
CID 69187496
[3-(1,3-benzodioxol-5-yl)-2-methylprop-1-enyl] propanoate
CID 74381359
ethyl 4-(1,3-benzodioxol-5-yl)-3-methylbut-2-enoate
CID 151942297
2-(1,3-benzodioxol-5-yl)acetic acid;hydrochloride
CID 67706541
ethanol;5-prop-2-enyl-1,3-benzodioxole
CID 175326771
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylacetamide
CID 60655471
methyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 10081775
4-(1,3-benzodioxol-5-ylmethoxy)-2-methylbut-2-enoic acid
CID 77074985
(E)-12-(1,3-benzodioxol-5-yl)dodec-3-en-2-one
CID 21157979
2-(1,3-benzodioxol-5-yl)-N',N'-dimethylacetohydrazide
CID 116847425
N-(4-acetamidophenyl)-2-(1,3-benzodioxol-5-yl)acetamide
CID 110767424
14-(1,3-benzodioxol-5-yl)tetradecan-2-one
CID 11325048

Frequently Asked Questions

What is the IUPAC name of [(E)-3-(1,3-benzodioxol-5-yl)prop-1-enyl] acetate?
The IUPAC name of [(E)-3-(1,3-benzodioxol-5-yl)prop-1-enyl] acetate (CID 6440042) is [(E)-3-(1,3-benzodioxol-5-yl)prop-1-enyl] acetate.
What is the SMILES notation for [(E)-3-(1,3-benzodioxol-5-yl)prop-1-enyl] acetate?
The canonical SMILES for [(E)-3-(1,3-benzodioxol-5-yl)prop-1-enyl] acetate is CC(=O)O/C=C/Cc1ccc2c(c1)OCO2.
What is the InChIKey of [(E)-3-(1,3-benzodioxol-5-yl)prop-1-enyl] acetate?
The InChIKey is AITBOCKNEMIZFG-QHHAFSJGSA-N. The full InChI is InChI=1S/C12H12O4/c1-9(13)14-6-2-3-10-4-5-11-12(7-10)16-8-15-11/h2,4-7H,3,8H2,1H3/b6-2+.
What are the key properties of [(E)-3-(1,3-benzodioxol-5-yl)prop-1-enyl] acetate?
[(E)-3-(1,3-benzodioxol-5-yl)prop-1-enyl] acetate has a molecular weight of 220.22 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(1,3-benzodioxol-5-yl)prop-1-enyl] acetate is sourced from PubChem (CID 6440042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).