prop-2-enyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate

C12H12O4 — CID 60598433

IUPACprop-2-enyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate
SMILESC=CCOC(=O)c1cccc2c1OCCO2
InChIInChI=1S/C12H12O4/c1-2-6-16-12(13)9-4-3-5-10-11(9)15-8-7-14-10/h2-5H,1,6-8H2
InChIKeyGHGMVBCEKSVRLJ-UHFFFAOYSA-N
MW220.22 g/mol
LogP1.80
Rot. Bonds3

About prop-2-enyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate

prop-2-enyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate (PubChem CID 60598433) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is prop-2-enyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate
PubChem CID60598433
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Nameprop-2-enyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate
SMILESC=CCOC(=O)c1cccc2c1OCCO2
InChIInChI=1S/C12H12O4/c1-2-6-16-12(13)9-4-3-5-10-11(9)15-8-7-14-10/h2-5H,1,6-8H2
InChIKeyGHGMVBCEKSVRLJ-UHFFFAOYSA-N
XLogP1.80
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 ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze prop-2-enyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate
CID 43614674
(6-methylcyclohex-3-en-1-yl)methyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate
CID 60594429
bis(prop-2-enyl) benzene-1,2-dicarboxylate;hydron
CID 174523101
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylprop-2-en-1-one
CID 105113038
[3-(1,3-benzodioxole-4-carbonyloxy)-2,2-bis(1,3-benzodioxole-4-carbonyloxymethyl)propyl] 1,3-benzodioxole-4-carboxylate
CID 54404719
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-methylbut-2-en-1-one
CID 105112798
ethyl 2,2-dideuterio-1,3-benzodioxole-4-carboxylate
CID 176849330
N-(2-amino-2-oxoethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 63902687
N-phenylmethoxy-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 52775190
N-(methylideneamino)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 163477302
bis(prop-2-enyl) benzene-1,2-dicarboxylate;formonitrile;urea
CID 174812366
[2-(trifluoromethyl)phenyl] 2,3-dihydro-1,4-benzodioxine-5-carboxylate
CID 60596511

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate?
The IUPAC name of prop-2-enyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate (CID 60598433) is prop-2-enyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate.
What is the SMILES notation for prop-2-enyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate?
The canonical SMILES for prop-2-enyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate is C=CCOC(=O)c1cccc2c1OCCO2.
What is the InChIKey of prop-2-enyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate?
The InChIKey is GHGMVBCEKSVRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4/c1-2-6-16-12(13)9-4-3-5-10-11(9)15-8-7-14-10/h2-5H,1,6-8H2.
What are the key properties of prop-2-enyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate?
prop-2-enyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate has a molecular weight of 220.22 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate is sourced from PubChem (CID 60598433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).