1-(1,3-benzodioxol-5-yl)-2-cyclopropylpropan-2-ol

C13H16O3 — CID 82127616

IUPAC1-(1,3-benzodioxol-5-yl)-2-cyclopropylpropan-2-ol
SMILESCC(O)(Cc1ccc2c(c1)OCO2)C1CC1
InChIInChI=1S/C13H16O3/c1-13(14,10-3-4-10)7-9-2-5-11-12(6-9)16-8-15-11/h2,5-6,10,14H,3-4,7-8H2,1H3
InChIKeyRPLBSJLLNQNZIX-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.12
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-2-cyclopropylpropan-2-ol

1-(1,3-benzodioxol-5-yl)-2-cyclopropylpropan-2-ol (PubChem CID 82127616) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-cyclopropylpropan-2-ol.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-cyclopropylpropan-2-ol
PubChem CID82127616
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-cyclopropylpropan-2-ol
SMILESCC(O)(Cc1ccc2c(c1)OCO2)C1CC1
InChIInChI=1S/C13H16O3/c1-13(14,10-3-4-10)7-9-2-5-11-12(6-9)16-8-15-11/h2,5-6,10,14H,3-4,7-8H2,1H3
InChIKeyRPLBSJLLNQNZIX-UHFFFAOYSA-N
XLogP2.12
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-amino-3-(1,3-benzodioxol-5-yl)-2-methylpropan-2-ol
CID 82023642
2-amino-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-ol
CID 130017651
(1S)-1-(1,3-benzodioxol-5-yl)-1-cyclopropylethanol
CID 97294109
5-(2,2,2-trifluoroethyl)-1,3-benzodioxole
CID 116932124
1-(1,3-benzodioxol-5-yl)-2,3-dimethylbutan-2-amine
CID 82127786
(2S)-2-azaniumyl-3-(1,3-benzodioxol-5-yl)-2-methylpropanoate
CID 7784508
(2R)-2-azaniumyl-3-(1,3-benzodioxol-5-yl)-2-methylpropanoate
CID 6922991
2-cyclopropyl-1-(4-iodophenyl)propan-2-ol
CID 65477048
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2,2-dimethylpropanamide
CID 42724635
N-(1,3-benzodioxol-5-ylmethyl)-N-tert-butylcyclopropanecarboxamide
CID 42723822
(3R)-5-(1,3-benzodioxol-5-yl)-3-methylpent-1-yn-3-ol
CID 672503
1,3-benzodioxol-5-ylmethyl(dimethyl)-λ3-iodane
CID 163882429

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-cyclopropylpropan-2-ol?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-cyclopropylpropan-2-ol (CID 82127616) is 1-(1,3-benzodioxol-5-yl)-2-cyclopropylpropan-2-ol.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-cyclopropylpropan-2-ol?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-cyclopropylpropan-2-ol is CC(O)(Cc1ccc2c(c1)OCO2)C1CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-cyclopropylpropan-2-ol?
The InChIKey is RPLBSJLLNQNZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-13(14,10-3-4-10)7-9-2-5-11-12(6-9)16-8-15-11/h2,5-6,10,14H,3-4,7-8H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-cyclopropylpropan-2-ol?
1-(1,3-benzodioxol-5-yl)-2-cyclopropylpropan-2-ol has a molecular weight of 220.27 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-cyclopropylpropan-2-ol is sourced from PubChem (CID 82127616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).