3-(4-propan-2-yl-1,3-benzodioxol-5-yl)propan-1-ol

C13H18O3 — CID 117318284

IUPAC3-(4-propan-2-yl-1,3-benzodioxol-5-yl)propan-1-ol
SMILESCC(C)c1c(CCCO)ccc2c1OCO2
InChIInChI=1S/C13H18O3/c1-9(2)12-10(4-3-7-14)5-6-11-13(12)16-8-15-11/h5-6,9,14H,3-4,7-8H2,1-2H3
InChIKeyPGVMJHPHTOFCOF-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.46
Rot. Bonds4

About 3-(4-propan-2-yl-1,3-benzodioxol-5-yl)propan-1-ol

3-(4-propan-2-yl-1,3-benzodioxol-5-yl)propan-1-ol (PubChem CID 117318284) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 3-(4-propan-2-yl-1,3-benzodioxol-5-yl)propan-1-ol.

Molecular Properties

Compound Name3-(4-propan-2-yl-1,3-benzodioxol-5-yl)propan-1-ol
PubChem CID117318284
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name3-(4-propan-2-yl-1,3-benzodioxol-5-yl)propan-1-ol
SMILESCC(C)c1c(CCCO)ccc2c1OCO2
InChIInChI=1S/C13H18O3/c1-9(2)12-10(4-3-7-14)5-6-11-13(12)16-8-15-11/h5-6,9,14H,3-4,7-8H2,1-2H3
InChIKeyPGVMJHPHTOFCOF-UHFFFAOYSA-N
XLogP2.46
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 117345190
4-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-1-amine
CID 117413721
2,2-dimethyl-3-(4-propan-2-yl-1,3-benzodioxol-5-yl)propanoic acid
CID 117415133
2-(4-ethyl-1,3-benzodioxol-5-yl)ethanol
CID 117284510
5-(2-hydroxyethyl)-1,3-benzodioxol-4-ol
CID 117279028
2-(5-methoxy-1,3-benzodioxol-4-yl)propan-1-ol
CID 117300233
3-(5-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol
CID 117434969
3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol
CID 117302751
3-amino-2-(4-propan-2-yl-1,3-benzodioxol-5-yl)propanoic acid
CID 117381011
3-[6-(2-hydroxyethyl)-1,3-benzodioxol-5-yl]propan-1-ol
CID 91665287
1-(4-propan-2-yl-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid
CID 117373358
3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)propan-1-ol
CID 71202957

Frequently Asked Questions

What is the IUPAC name of 3-(4-propan-2-yl-1,3-benzodioxol-5-yl)propan-1-ol?
The IUPAC name of 3-(4-propan-2-yl-1,3-benzodioxol-5-yl)propan-1-ol (CID 117318284) is 3-(4-propan-2-yl-1,3-benzodioxol-5-yl)propan-1-ol.
What is the SMILES notation for 3-(4-propan-2-yl-1,3-benzodioxol-5-yl)propan-1-ol?
The canonical SMILES for 3-(4-propan-2-yl-1,3-benzodioxol-5-yl)propan-1-ol is CC(C)c1c(CCCO)ccc2c1OCO2.
What is the InChIKey of 3-(4-propan-2-yl-1,3-benzodioxol-5-yl)propan-1-ol?
The InChIKey is PGVMJHPHTOFCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-9(2)12-10(4-3-7-14)5-6-11-13(12)16-8-15-11/h5-6,9,14H,3-4,7-8H2,1-2H3.
What are the key properties of 3-(4-propan-2-yl-1,3-benzodioxol-5-yl)propan-1-ol?
3-(4-propan-2-yl-1,3-benzodioxol-5-yl)propan-1-ol has a molecular weight of 222.28 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-propan-2-yl-1,3-benzodioxol-5-yl)propan-1-ol is sourced from PubChem (CID 117318284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).