5-[[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]oxy]-2,2-dimethylpentanenitrile

C15H19NO4 — CID 65255769

IUPAC5-[[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]oxy]-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)CCCOc1cc2c(cc1CO)OCO2
InChIInChI=1S/C15H19NO4/c1-15(2,9-16)4-3-5-18-12-7-14-13(19-10-20-14)6-11(12)8-17/h6-7,17H,3-5,8,10H2,1-2H3
InChIKeyPKDYFHDKTZXMKH-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.62
Rot. Bonds6

About 5-[[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]oxy]-2,2-dimethylpentanenitrile

5-[[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]oxy]-2,2-dimethylpentanenitrile (PubChem CID 65255769) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 5-[[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]oxy]-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-[[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]oxy]-2,2-dimethylpentanenitrile
PubChem CID65255769
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name5-[[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]oxy]-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)CCCOc1cc2c(cc1CO)OCO2
InChIInChI=1S/C15H19NO4/c1-15(2,9-16)4-3-5-18-12-7-14-13(19-10-20-14)6-11(12)8-17/h6-7,17H,3-5,8,10H2,1-2H3
InChIKeyPKDYFHDKTZXMKH-UHFFFAOYSA-N
XLogP2.62
TPSA71.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.62
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

6-[(6-formyl-1,3-benzodioxol-5-yl)oxy]-2,2-dimethylhexanenitrile
CID 106710646
5-[4-chloro-2-(hydroxymethyl)phenoxy]-2,2-dimethylpentanenitrile
CID 65255404
4-(1,3-benzodioxol-5-yloxy)-2,2-dimethylbutanenitrile
CID 65256760
4-[2-(hydroxymethyl)-5-methoxyphenoxy]-2,2-dimethylbutanenitrile
CID 65253720
[6-(2-methylidenebutoxy)-1,3-benzodioxol-5-yl]methanol
CID 66045725
5-[(3-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxy]-2,2-dimethylpentanenitrile
CID 65255933
4-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]butanenitrile
CID 55011767
[6-[2-(1-methylpiperidin-2-yl)ethoxy]-1,3-benzodioxol-5-yl]methanol
CID 107912808
2-[6-(3,3-dimethylbutoxy)-1,3-benzodioxol-5-yl]ethanamine
CID 55012635
5-[4-chloro-2-(ethylaminomethyl)phenoxy]-2,2-dimethylpentanenitrile
CID 65256565
2,2-dimethyl-5-(2,3,5-trimethylphenoxy)pentanenitrile
CID 65257217
[6-(2-pyrazol-1-ylethoxy)-1,3-benzodioxol-5-yl]methanol
CID 55013145

Frequently Asked Questions

What is the IUPAC name of 5-[[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]oxy]-2,2-dimethylpentanenitrile?
The IUPAC name of 5-[[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]oxy]-2,2-dimethylpentanenitrile (CID 65255769) is 5-[[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]oxy]-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-[[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]oxy]-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-[[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]oxy]-2,2-dimethylpentanenitrile is CC(C)(C#N)CCCOc1cc2c(cc1CO)OCO2.
What is the InChIKey of 5-[[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]oxy]-2,2-dimethylpentanenitrile?
The InChIKey is PKDYFHDKTZXMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-15(2,9-16)4-3-5-18-12-7-14-13(19-10-20-14)6-11(12)8-17/h6-7,17H,3-5,8,10H2,1-2H3.
What are the key properties of 5-[[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]oxy]-2,2-dimethylpentanenitrile?
5-[[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]oxy]-2,2-dimethylpentanenitrile has a molecular weight of 277.32 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]oxy]-2,2-dimethylpentanenitrile is sourced from PubChem (CID 65255769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).