[(1S)-1-(1,3-benzodioxol-5-yl)prop-2-enyl] acetate

C12H12O4 — CID 121493501

IUPAC[(1S)-1-(1,3-benzodioxol-5-yl)prop-2-enyl] acetate
SMILESC=C[C@H](OC(C)=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H12O4/c1-3-10(16-8(2)13)9-4-5-11-12(6-9)15-7-14-11/h3-6,10H,1,7H2,2H3/t10-/m0/s1
InChIKeyTXUCQVJZBXYDKH-JTQLQIEISA-N
MW220.22 g/mol
LogP2.21
Rot. Bonds3

About [(1S)-1-(1,3-benzodioxol-5-yl)prop-2-enyl] acetate

[(1S)-1-(1,3-benzodioxol-5-yl)prop-2-enyl] acetate (PubChem CID 121493501) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is [(1S)-1-(1,3-benzodioxol-5-yl)prop-2-enyl] acetate.

Molecular Properties

Compound Name[(1S)-1-(1,3-benzodioxol-5-yl)prop-2-enyl] acetate
PubChem CID121493501
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name[(1S)-1-(1,3-benzodioxol-5-yl)prop-2-enyl] acetate
SMILESC=C[C@H](OC(C)=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H12O4/c1-3-10(16-8(2)13)9-4-5-11-12(6-9)15-7-14-11/h3-6,10H,1,7H2,2H3/t10-/m0/s1
InChIKeyTXUCQVJZBXYDKH-JTQLQIEISA-N
XLogP2.21
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 ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-acetyloxy-2-(1,3-benzodioxol-5-yl)acetic acid
CID 83647814
1-(4-propan-2-ylphenyl)prop-2-enyl acetate
CID 169084542
(1S)-1-(1,3-benzodioxol-5-yl)prop-2-en-1-ol
CID 11651236
1-(1,3-benzodioxol-5-yl)-1-methoxypropan-2-one
CID 14794258
[(S)-1,3-benzodioxol-5-yl-[(4R)-2-oxo-1,3-oxazolidin-4-yl]methyl] acetate
CID 101338854
5-[1-(4-methoxyphenyl)prop-2-enyl]-1,3-benzodioxole
CID 141140455
2-(1,3-benzodioxol-5-yl)-2-methylsulfanylacetamide
CID 14529286
(1R,2R)-1,2-bis(1,3-benzodioxol-5-yl)ethane-1,2-diol
CID 11185720
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylbut-2-enamide
CID 113220566
[1,3-benzodioxol-5-yl(nitro)methyl] methyl carbonate
CID 162639433
4-(1,3-benzodioxol-5-yl)hexan-2-one
CID 11172048
1-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpropan-2-one
CID 116860043

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(1,3-benzodioxol-5-yl)prop-2-enyl] acetate?
The IUPAC name of [(1S)-1-(1,3-benzodioxol-5-yl)prop-2-enyl] acetate (CID 121493501) is [(1S)-1-(1,3-benzodioxol-5-yl)prop-2-enyl] acetate.
What is the SMILES notation for [(1S)-1-(1,3-benzodioxol-5-yl)prop-2-enyl] acetate?
The canonical SMILES for [(1S)-1-(1,3-benzodioxol-5-yl)prop-2-enyl] acetate is C=C[C@H](OC(C)=O)c1ccc2c(c1)OCO2.
What is the InChIKey of [(1S)-1-(1,3-benzodioxol-5-yl)prop-2-enyl] acetate?
The InChIKey is TXUCQVJZBXYDKH-JTQLQIEISA-N. The full InChI is InChI=1S/C12H12O4/c1-3-10(16-8(2)13)9-4-5-11-12(6-9)15-7-14-11/h3-6,10H,1,7H2,2H3/t10-/m0/s1.
What are the key properties of [(1S)-1-(1,3-benzodioxol-5-yl)prop-2-enyl] acetate?
[(1S)-1-(1,3-benzodioxol-5-yl)prop-2-enyl] acetate has a molecular weight of 220.22 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(1,3-benzodioxol-5-yl)prop-2-enyl] acetate is sourced from PubChem (CID 121493501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).