3-hydroxypropyl 1,3-benzodioxole-5-carboxylate

C11H12O5 — CID 116863000

IUPAC3-hydroxypropyl 1,3-benzodioxole-5-carboxylate
SMILESO=C(OCCCO)c1ccc2c(c1)OCO2
InChIInChI=1S/C11H12O5/c12-4-1-5-14-11(13)8-2-3-9-10(6-8)16-7-15-9/h2-3,6,12H,1,4-5,7H2
InChIKeyIJVNDBJRGAOCQN-UHFFFAOYSA-N
MW224.21 g/mol
LogP0.95
Rot. Bonds4

About 3-hydroxypropyl 1,3-benzodioxole-5-carboxylate

3-hydroxypropyl 1,3-benzodioxole-5-carboxylate (PubChem CID 116863000) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is 3-hydroxypropyl 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name3-hydroxypropyl 1,3-benzodioxole-5-carboxylate
PubChem CID116863000
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Name3-hydroxypropyl 1,3-benzodioxole-5-carboxylate
SMILESO=C(OCCCO)c1ccc2c(c1)OCO2
InChIInChI=1S/C11H12O5/c12-4-1-5-14-11(13)8-2-3-9-10(6-8)16-7-15-9/h2-3,6,12H,1,4-5,7H2
InChIKeyIJVNDBJRGAOCQN-UHFFFAOYSA-N
XLogP0.95
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(1,3-benzodioxol-5-yloxy)pentyl 1,3-benzodioxole-5-carboxylate
CID 167442601
[2-(methylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2432731
2-(2,6-dichlorophenoxy)ethyl 1,3-benzodioxole-5-carboxylate
CID 8012704
(4-chlorophenyl)methyl 1,3-benzodioxole-5-carboxylate
CID 2556848
2-(dimethylamino)ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 3457414
[2-oxo-2-(4-propoxycarbonylanilino)ethyl] 1,3-benzodioxole-5-carboxylate
CID 7705888
(4-ethoxycarbonylphenyl)methyl 1,3-benzodioxole-5-carboxylate
CID 3926657
bis(4-hydroxybutyl) benzene-1,4-dicarboxylate
CID 11001391
2-(dimethylamino)ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate chloride
CID 21228916
[2-oxo-2-(propan-2-ylamino)ethyl] 1,3-benzodioxole-5-carboxylate
CID 2556610
[(E)-3-phenylprop-2-enyl] 1,3-benzodioxole-5-carboxylate
CID 8012668
3-hydroxypropyl (E)-6-(1,3-benzodioxol-5-yl)hex-5-enoate
CID 10968306

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl 1,3-benzodioxole-5-carboxylate?
The IUPAC name of 3-hydroxypropyl 1,3-benzodioxole-5-carboxylate (CID 116863000) is 3-hydroxypropyl 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for 3-hydroxypropyl 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for 3-hydroxypropyl 1,3-benzodioxole-5-carboxylate is O=C(OCCCO)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-hydroxypropyl 1,3-benzodioxole-5-carboxylate?
The InChIKey is IJVNDBJRGAOCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5/c12-4-1-5-14-11(13)8-2-3-9-10(6-8)16-7-15-9/h2-3,6,12H,1,4-5,7H2.
What are the key properties of 3-hydroxypropyl 1,3-benzodioxole-5-carboxylate?
3-hydroxypropyl 1,3-benzodioxole-5-carboxylate has a molecular weight of 224.21 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 116863000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).