(Z)-1-(1,3-benzodioxol-5-yl)-3-[(2-methylpropan-2-yl)oxy]prop-2-en-1-one

C14H16O4 — CID 11149313

IUPAC(Z)-1-(1,3-benzodioxol-5-yl)-3-[(2-methylpropan-2-yl)oxy]prop-2-en-1-one
SMILESCC(C)(C)O/C=C\C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H16O4/c1-14(2,3)18-7-6-11(15)10-4-5-12-13(8-10)17-9-16-12/h4-8H,9H2,1-3H3/b7-6-
InChIKeyOOHJQYCCDVMHNY-SREVYHEPSA-N
MW248.28 g/mol
LogP2.93
Rot. Bonds3

About (Z)-1-(1,3-benzodioxol-5-yl)-3-[(2-methylpropan-2-yl)oxy]prop-2-en-1-one

(Z)-1-(1,3-benzodioxol-5-yl)-3-[(2-methylpropan-2-yl)oxy]prop-2-en-1-one (PubChem CID 11149313) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is (Z)-1-(1,3-benzodioxol-5-yl)-3-[(2-methylpropan-2-yl)oxy]prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(1,3-benzodioxol-5-yl)-3-[(2-methylpropan-2-yl)oxy]prop-2-en-1-one
PubChem CID11149313
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name(Z)-1-(1,3-benzodioxol-5-yl)-3-[(2-methylpropan-2-yl)oxy]prop-2-en-1-one
SMILESCC(C)(C)O/C=C\C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H16O4/c1-14(2,3)18-7-6-11(15)10-4-5-12-13(8-10)17-9-16-12/h4-8H,9H2,1-3H3/b7-6-
InChIKeyOOHJQYCCDVMHNY-SREVYHEPSA-N
XLogP2.93
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-1-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)prop-2-en-1-one
CID 5345192
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)prop-2-en-1-one
CID 6157122
2-[4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 137470407
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-tert-butylphenyl)prop-2-en-1-one
CID 40521779
(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethoxyprop-2-en-1-one
CID 55227045
ethyl 4-[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]benzoate
CID 90707946
[(E)-4-(1,3-benzodioxol-5-yl)-4-oxobut-2-en-2-yl] acetate
CID 15399367
1-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-6-methoxyphenyl)prop-2-en-1-one
CID 70156537
(E)-1-(1,3-benzodioxol-5-yl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 8858417
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 8858391
1-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 4775869
(E)-1-(1,3-benzodioxol-5-yl)-3-piperidin-1-ylprop-2-en-1-one
CID 122378248

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(1,3-benzodioxol-5-yl)-3-[(2-methylpropan-2-yl)oxy]prop-2-en-1-one?
The IUPAC name of (Z)-1-(1,3-benzodioxol-5-yl)-3-[(2-methylpropan-2-yl)oxy]prop-2-en-1-one (CID 11149313) is (Z)-1-(1,3-benzodioxol-5-yl)-3-[(2-methylpropan-2-yl)oxy]prop-2-en-1-one.
What is the SMILES notation for (Z)-1-(1,3-benzodioxol-5-yl)-3-[(2-methylpropan-2-yl)oxy]prop-2-en-1-one?
The canonical SMILES for (Z)-1-(1,3-benzodioxol-5-yl)-3-[(2-methylpropan-2-yl)oxy]prop-2-en-1-one is CC(C)(C)O/C=C\C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of (Z)-1-(1,3-benzodioxol-5-yl)-3-[(2-methylpropan-2-yl)oxy]prop-2-en-1-one?
The InChIKey is OOHJQYCCDVMHNY-SREVYHEPSA-N. The full InChI is InChI=1S/C14H16O4/c1-14(2,3)18-7-6-11(15)10-4-5-12-13(8-10)17-9-16-12/h4-8H,9H2,1-3H3/b7-6-.
What are the key properties of (Z)-1-(1,3-benzodioxol-5-yl)-3-[(2-methylpropan-2-yl)oxy]prop-2-en-1-one?
(Z)-1-(1,3-benzodioxol-5-yl)-3-[(2-methylpropan-2-yl)oxy]prop-2-en-1-one has a molecular weight of 248.28 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(1,3-benzodioxol-5-yl)-3-[(2-methylpropan-2-yl)oxy]prop-2-en-1-one is sourced from PubChem (CID 11149313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).