4-(2,2-dimethylpropyl)-7-propan-2-yl-1,3-benzodioxole

C15H22O2 — CID 91436838

IUPAC4-(2,2-dimethylpropyl)-7-propan-2-yl-1,3-benzodioxole
SMILESCC(C)c1ccc(CC(C)(C)C)c2c1OCO2
InChIInChI=1S/C15H22O2/c1-10(2)12-7-6-11(8-15(3,4)5)13-14(12)17-9-16-13/h6-7,10H,8-9H2,1-5H3
InChIKeyYBTPHXKZGBIWOH-UHFFFAOYSA-N
MW234.34 g/mol
LogP4.13
Rot. Bonds2

About 4-(2,2-dimethylpropyl)-7-propan-2-yl-1,3-benzodioxole

4-(2,2-dimethylpropyl)-7-propan-2-yl-1,3-benzodioxole (PubChem CID 91436838) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 4-(2,2-dimethylpropyl)-7-propan-2-yl-1,3-benzodioxole.

Molecular Properties

Compound Name4-(2,2-dimethylpropyl)-7-propan-2-yl-1,3-benzodioxole
PubChem CID91436838
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name4-(2,2-dimethylpropyl)-7-propan-2-yl-1,3-benzodioxole
SMILESCC(C)c1ccc(CC(C)(C)C)c2c1OCO2
InChIInChI=1S/C15H22O2/c1-10(2)12-7-6-11(8-15(3,4)5)13-14(12)17-9-16-13/h6-7,10H,8-9H2,1-5H3
InChIKeyYBTPHXKZGBIWOH-UHFFFAOYSA-N
XLogP4.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropyl)-7-propan-2-yl-1,3-benzodioxole?
The IUPAC name of 4-(2,2-dimethylpropyl)-7-propan-2-yl-1,3-benzodioxole (CID 91436838) is 4-(2,2-dimethylpropyl)-7-propan-2-yl-1,3-benzodioxole.
What is the SMILES notation for 4-(2,2-dimethylpropyl)-7-propan-2-yl-1,3-benzodioxole?
The canonical SMILES for 4-(2,2-dimethylpropyl)-7-propan-2-yl-1,3-benzodioxole is CC(C)c1ccc(CC(C)(C)C)c2c1OCO2.
What is the InChIKey of 4-(2,2-dimethylpropyl)-7-propan-2-yl-1,3-benzodioxole?
The InChIKey is YBTPHXKZGBIWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-10(2)12-7-6-11(8-15(3,4)5)13-14(12)17-9-16-13/h6-7,10H,8-9H2,1-5H3.
What are the key properties of 4-(2,2-dimethylpropyl)-7-propan-2-yl-1,3-benzodioxole?
4-(2,2-dimethylpropyl)-7-propan-2-yl-1,3-benzodioxole has a molecular weight of 234.34 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropyl)-7-propan-2-yl-1,3-benzodioxole is sourced from PubChem (CID 91436838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).