[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enyl] methyl carbonate

C12H12O5 — CID 101356088

IUPAC[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enyl] methyl carbonate
SMILESCOC(=O)OC/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C12H12O5/c1-14-12(13)15-6-2-3-9-4-5-10-11(7-9)17-8-16-10/h2-5,7H,6,8H2,1H3/b3-2+
InChIKeyQMPDTKCSYPQOQY-NSCUHMNNSA-N
MW236.22 g/mol
LogP2.21
Rot. Bonds3

About [(E)-3-(1,3-benzodioxol-5-yl)prop-2-enyl] methyl carbonate

[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enyl] methyl carbonate (PubChem CID 101356088) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is [(E)-3-(1,3-benzodioxol-5-yl)prop-2-enyl] methyl carbonate.

Molecular Properties

Compound Name[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enyl] methyl carbonate
PubChem CID101356088
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Name[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enyl] methyl carbonate
SMILESCOC(=O)OC/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C12H12O5/c1-14-12(13)15-6-2-3-9-4-5-10-11(7-9)17-8-16-10/h2-5,7H,6,8H2,1H3/b3-2+
InChIKeyQMPDTKCSYPQOQY-NSCUHMNNSA-N
XLogP2.21
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,3-benzodioxol-5-yl)prop-2-enyl 3-oxobutanoate
CID 57373270
N-[3-(1,3-benzodioxol-5-yl)prop-2-enyl]acetamide
CID 169465574
(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
14-(1,3-benzodioxol-5-yl)tetradec-13-en-2-one
CID 71417054
methyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-methylamino]acetate
CID 43407445
methyl 2-(1,3-benzodioxol-5-yloxy)propanoate
CID 4507465
formaldehyde;5-[(E)-prop-1-enyl]-1,3-benzodioxole
CID 6442051
(2,6-dimethylphenyl) (E)-5-(1,3-benzodioxol-5-yl)-2-iodopent-4-enoate
CID 177406127
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2119601
N-(1-amino-3-methylbutan-2-yl)-3-(1,3-benzodioxol-5-yl)prop-2-enamide
CID 77058207

Frequently Asked Questions

What is the IUPAC name of [(E)-3-(1,3-benzodioxol-5-yl)prop-2-enyl] methyl carbonate?
The IUPAC name of [(E)-3-(1,3-benzodioxol-5-yl)prop-2-enyl] methyl carbonate (CID 101356088) is [(E)-3-(1,3-benzodioxol-5-yl)prop-2-enyl] methyl carbonate.
What is the SMILES notation for [(E)-3-(1,3-benzodioxol-5-yl)prop-2-enyl] methyl carbonate?
The canonical SMILES for [(E)-3-(1,3-benzodioxol-5-yl)prop-2-enyl] methyl carbonate is COC(=O)OC/C=C/c1ccc2c(c1)OCO2.
What is the InChIKey of [(E)-3-(1,3-benzodioxol-5-yl)prop-2-enyl] methyl carbonate?
The InChIKey is QMPDTKCSYPQOQY-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H12O5/c1-14-12(13)15-6-2-3-9-4-5-10-11(7-9)17-8-16-10/h2-5,7H,6,8H2,1H3/b3-2+.
What are the key properties of [(E)-3-(1,3-benzodioxol-5-yl)prop-2-enyl] methyl carbonate?
[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enyl] methyl carbonate has a molecular weight of 236.22 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(1,3-benzodioxol-5-yl)prop-2-enyl] methyl carbonate is sourced from PubChem (CID 101356088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).