3-(1,3-benzodioxol-5-yl)prop-2-enyl 3-oxobutanoate

C14H14O5 — CID 57373270

IUPAC3-(1,3-benzodioxol-5-yl)prop-2-enyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCC=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C14H14O5/c1-10(15)7-14(16)17-6-2-3-11-4-5-12-13(8-11)19-9-18-12/h2-5,8H,6-7,9H2,1H3
InChIKeyVZONPPWQFFTYPZ-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.95
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)prop-2-enyl 3-oxobutanoate

3-(1,3-benzodioxol-5-yl)prop-2-enyl 3-oxobutanoate (PubChem CID 57373270) has the molecular formula C14H14O5 and a molecular weight of 262.26 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)prop-2-enyl 3-oxobutanoate.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)prop-2-enyl 3-oxobutanoate
PubChem CID57373270
Molecular FormulaC14H14O5
Molecular Weight262.26 g/mol
Exact Mass262.08
IUPAC Name3-(1,3-benzodioxol-5-yl)prop-2-enyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCC=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C14H14O5/c1-10(15)7-14(16)17-6-2-3-11-4-5-12-13(8-11)19-9-18-12/h2-5,8H,6-7,9H2,1H3
InChIKeyVZONPPWQFFTYPZ-UHFFFAOYSA-N
XLogP1.95
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enyl] methyl carbonate
CID 101356088
N-[3-(1,3-benzodioxol-5-yl)prop-2-enyl]acetamide
CID 169465574
14-(1,3-benzodioxol-5-yl)tetradec-13-en-2-one
CID 71417054
(Z)-3-(1,3-benzodioxol-5-yl)-N-methoxyprop-2-enamide
CID 94654403
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
[(E)-3-phenylprop-2-enyl] 1,3-benzodioxole-5-carboxylate
CID 8012668
methyl 2-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl-ethylamino]acetate
CID 76899054
methyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-methylamino]acetate
CID 43407445
(E)-N-(1-amino-2-methylpropan-2-yl)-3-(1,3-benzodioxol-5-yl)prop-2-enamide
CID 55163529
3-hydroxypropyl (E)-6-(1,3-benzodioxol-5-yl)hex-5-enoate
CID 10968306
formaldehyde;5-[(E)-prop-1-enyl]-1,3-benzodioxole
CID 6442051
methyl 2-[[3-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoyl]amino]acetate
CID 55962401

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)prop-2-enyl 3-oxobutanoate?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)prop-2-enyl 3-oxobutanoate (CID 57373270) is 3-(1,3-benzodioxol-5-yl)prop-2-enyl 3-oxobutanoate.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)prop-2-enyl 3-oxobutanoate?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)prop-2-enyl 3-oxobutanoate is CC(=O)CC(=O)OCC=Cc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)prop-2-enyl 3-oxobutanoate?
The InChIKey is VZONPPWQFFTYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O5/c1-10(15)7-14(16)17-6-2-3-11-4-5-12-13(8-11)19-9-18-12/h2-5,8H,6-7,9H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)prop-2-enyl 3-oxobutanoate?
3-(1,3-benzodioxol-5-yl)prop-2-enyl 3-oxobutanoate has a molecular weight of 262.26 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)prop-2-enyl 3-oxobutanoate is sourced from PubChem (CID 57373270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).