6,6-dimethyl-7-[(2R)-oxan-2-yl]oxyheptanenitrile

C14H25NO2 — CID 129364886

IUPAC6,6-dimethyl-7-[(2R)-oxan-2-yl]oxyheptanenitrile
SMILESCC(C)(CCCCC#N)CO[C@@H]1CCCCO1
InChIInChI=1S/C14H25NO2/c1-14(2,9-5-3-6-10-15)12-17-13-8-4-7-11-16-13/h13H,3-9,11-12H2,1-2H3/t13-/m1/s1
InChIKeyLXPROLXHLNMAGD-CYBMUJFWSA-N
MW239.36 g/mol
LogP3.64
Rot. Bonds7

About 6,6-dimethyl-7-[(2R)-oxan-2-yl]oxyheptanenitrile

6,6-dimethyl-7-[(2R)-oxan-2-yl]oxyheptanenitrile (PubChem CID 129364886) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is 6,6-dimethyl-7-[(2R)-oxan-2-yl]oxyheptanenitrile.

Molecular Properties

Compound Name6,6-dimethyl-7-[(2R)-oxan-2-yl]oxyheptanenitrile
PubChem CID129364886
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Name6,6-dimethyl-7-[(2R)-oxan-2-yl]oxyheptanenitrile
SMILESCC(C)(CCCCC#N)CO[C@@H]1CCCCO1
InChIInChI=1S/C14H25NO2/c1-14(2,9-5-3-6-10-15)12-17-13-8-4-7-11-16-13/h13H,3-9,11-12H2,1-2H3/t13-/m1/s1
InChIKeyLXPROLXHLNMAGD-CYBMUJFWSA-N
XLogP3.64
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5,5-dimethyl-6-(oxan-2-yloxy)hexan-1-amine
CID 11586665
5,5-dimethyl-6-[(2R)-oxan-2-yl]oxyhexan-1-amine
CID 129364883
2-(2,2-dimethylhexoxy)oxane;ethane
CID 142212056
2-[2,2,13,13-tetramethyl-14-(oxan-2-yloxy)tetradecoxy]oxane;2,2,13,13-tetramethyltetradecane-1,6,9,14-tetrol
CID 159010066
2-methyl-2-(methylamino)-3-(oxan-2-yloxy)propanenitrile
CID 139729827
disodium;2-(6-bromo-2,2-dimethylhexoxy)oxane;2-[6-[5,5-dimethyl-6-(oxan-2-yloxy)hexyl]sulfanyl-2,2-dimethylhexoxy]oxane;6-(6-hydroxy-5,5-dimethylhexyl)sulfanyl-2,2-dimethylhexan-1-ol;sulfanide
CID 157116776
CID 88913892
CID 88913892
2-[10-(oxan-2-yloxy)dec-5-ynoxy]oxane
CID 86101996
2-methyl-6-(oxan-2-yloxy)hexan-2-ol
CID 10727469
2-(4,4-dimethylpentoxy)oxane
CID 59628221
2-methyl-2-[4-(oxan-2-yloxy)butyl]propane-1,3-diamine
CID 19088341
2-[2,2-dimethyl-6-(1H-phenalen-1-yl)hexoxy]oxane
CID 175367647

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-7-[(2R)-oxan-2-yl]oxyheptanenitrile?
The IUPAC name of 6,6-dimethyl-7-[(2R)-oxan-2-yl]oxyheptanenitrile (CID 129364886) is 6,6-dimethyl-7-[(2R)-oxan-2-yl]oxyheptanenitrile.
What is the SMILES notation for 6,6-dimethyl-7-[(2R)-oxan-2-yl]oxyheptanenitrile?
The canonical SMILES for 6,6-dimethyl-7-[(2R)-oxan-2-yl]oxyheptanenitrile is CC(C)(CCCCC#N)CO[C@@H]1CCCCO1.
What is the InChIKey of 6,6-dimethyl-7-[(2R)-oxan-2-yl]oxyheptanenitrile?
The InChIKey is LXPROLXHLNMAGD-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H25NO2/c1-14(2,9-5-3-6-10-15)12-17-13-8-4-7-11-16-13/h13H,3-9,11-12H2,1-2H3/t13-/m1/s1.
What are the key properties of 6,6-dimethyl-7-[(2R)-oxan-2-yl]oxyheptanenitrile?
6,6-dimethyl-7-[(2R)-oxan-2-yl]oxyheptanenitrile has a molecular weight of 239.36 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-7-[(2R)-oxan-2-yl]oxyheptanenitrile is sourced from PubChem (CID 129364886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).