propyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate

C12H14O4 — CID 43614674

IUPACpropyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate
SMILESCCCOC(=O)c1cccc2c1OCCO2
InChIInChI=1S/C12H14O4/c1-2-6-16-12(13)9-4-3-5-10-11(9)15-8-7-14-10/h3-5H,2,6-8H2,1H3
InChIKeyMHHKADHREVEJBC-UHFFFAOYSA-N
MW222.24 g/mol
LogP2.02
Rot. Bonds3

About propyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate

propyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate (PubChem CID 43614674) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is propyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate.

Molecular Properties

Compound Namepropyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate
PubChem CID43614674
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Namepropyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate
SMILESCCCOC(=O)c1cccc2c1OCCO2
InChIInChI=1S/C12H14O4/c1-2-6-16-12(13)9-4-3-5-10-11(9)15-8-7-14-10/h3-5H,2,6-8H2,1H3
InChIKeyMHHKADHREVEJBC-UHFFFAOYSA-N
XLogP2.02
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

prop-2-enyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate
CID 60598433
(6-methylcyclohex-3-en-1-yl)methyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate
CID 60594429
ethyl 2,2-dideuterio-1,3-benzodioxole-4-carboxylate
CID 176849330
N-butyl-N-methyl-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 52773193
ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-oxoacetate
CID 117378467
(4-propoxyphenyl) 1,3-benzodioxole-4-carboxylate
CID 55861432
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
ethyl 2,3-dihydro-1-benzofuran-4-carboxylate
CID 141207282
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-methylbut-2-en-1-one
CID 105112798
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(2-methylphenyl)butane-1,4-dione
CID 90363736
N-(2-amino-2-oxoethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 63902687

Frequently Asked Questions

What is the IUPAC name of propyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate?
The IUPAC name of propyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate (CID 43614674) is propyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate.
What is the SMILES notation for propyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate?
The canonical SMILES for propyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate is CCCOC(=O)c1cccc2c1OCCO2.
What is the InChIKey of propyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate?
The InChIKey is MHHKADHREVEJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-2-6-16-12(13)9-4-3-5-10-11(9)15-8-7-14-10/h3-5H,2,6-8H2,1H3.
What are the key properties of propyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate?
propyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate has a molecular weight of 222.24 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate is sourced from PubChem (CID 43614674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).