[3-(1,3-benzodioxol-5-yl)-2-methylprop-1-enyl] propanoate

C14H16O4 — CID 74381359

IUPAC[3-(1,3-benzodioxol-5-yl)-2-methylprop-1-enyl] propanoate
SMILESCCC(=O)OC=C(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C14H16O4/c1-3-14(15)16-8-10(2)6-11-4-5-12-13(7-11)18-9-17-12/h4-5,7-8H,3,6,9H2,1-2H3
InChIKeyFIEOJDJJWWILPD-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.81
Rot. Bonds4

About [3-(1,3-benzodioxol-5-yl)-2-methylprop-1-enyl] propanoate

[3-(1,3-benzodioxol-5-yl)-2-methylprop-1-enyl] propanoate (PubChem CID 74381359) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is [3-(1,3-benzodioxol-5-yl)-2-methylprop-1-enyl] propanoate.

Molecular Properties

Compound Name[3-(1,3-benzodioxol-5-yl)-2-methylprop-1-enyl] propanoate
PubChem CID74381359
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name[3-(1,3-benzodioxol-5-yl)-2-methylprop-1-enyl] propanoate
SMILESCCC(=O)OC=C(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C14H16O4/c1-3-14(15)16-8-10(2)6-11-4-5-12-13(7-11)18-9-17-12/h4-5,7-8H,3,6,9H2,1-2H3
InChIKeyFIEOJDJJWWILPD-UHFFFAOYSA-N
XLogP2.81
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.81
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

ethyl 4-(1,3-benzodioxol-5-yl)-3-methylbut-2-enoate
CID 151942297
[(E)-3-(1,3-benzodioxol-5-yl)prop-1-enyl] acetate
CID 6440042
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
2-(1,3-benzodioxol-5-yl)-N',N'-dimethylacetohydrazide
CID 116847425
[4-(1,3-benzodioxol-5-yl)-2-deuterio-3-methylbut-2-enyl] 2-aminobenzoate
CID 175924370
methyl 2-[[3-(1,3-benzodioxol-5-yl)-2-methylprop-1-enyl]amino]benzoate
CID 74934162
N-(4-acetamidophenyl)-2-(1,3-benzodioxol-5-yl)acetamide
CID 110767424
2-(1,3-benzodioxol-5-yl)-1-cyclobutylethanone
CID 168896088
(E)-1-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)but-3-en-2-one
CID 59296766

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzodioxol-5-yl)-2-methylprop-1-enyl] propanoate?
The IUPAC name of [3-(1,3-benzodioxol-5-yl)-2-methylprop-1-enyl] propanoate (CID 74381359) is [3-(1,3-benzodioxol-5-yl)-2-methylprop-1-enyl] propanoate.
What is the SMILES notation for [3-(1,3-benzodioxol-5-yl)-2-methylprop-1-enyl] propanoate?
The canonical SMILES for [3-(1,3-benzodioxol-5-yl)-2-methylprop-1-enyl] propanoate is CCC(=O)OC=C(C)Cc1ccc2c(c1)OCO2.
What is the InChIKey of [3-(1,3-benzodioxol-5-yl)-2-methylprop-1-enyl] propanoate?
The InChIKey is FIEOJDJJWWILPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-3-14(15)16-8-10(2)6-11-4-5-12-13(7-11)18-9-17-12/h4-5,7-8H,3,6,9H2,1-2H3.
What are the key properties of [3-(1,3-benzodioxol-5-yl)-2-methylprop-1-enyl] propanoate?
[3-(1,3-benzodioxol-5-yl)-2-methylprop-1-enyl] propanoate has a molecular weight of 248.28 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-benzodioxol-5-yl)-2-methylprop-1-enyl] propanoate is sourced from PubChem (CID 74381359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).