3-[3-(2-cyanoethoxy)-2,2,4,4-tetramethylcyclobutyl]oxypropanenitrile

C14H22N2O2 — CID 6432175

IUPAC3-[3-(2-cyanoethoxy)-2,2,4,4-tetramethylcyclobutyl]oxypropanenitrile
SMILESCC1(C)C(OCCC#N)C(C)(C)C1OCCC#N
InChIInChI=1S/C14H22N2O2/c1-13(2)11(17-9-5-7-15)14(3,4)12(13)18-10-6-8-16/h11-12H,5-6,9-10H2,1-4H3
InChIKeyPNKHZYPFJHQBFC-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.65
Rot. Bonds6

About 3-[3-(2-cyanoethoxy)-2,2,4,4-tetramethylcyclobutyl]oxypropanenitrile

3-[3-(2-cyanoethoxy)-2,2,4,4-tetramethylcyclobutyl]oxypropanenitrile (PubChem CID 6432175) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 3-[3-(2-cyanoethoxy)-2,2,4,4-tetramethylcyclobutyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[3-(2-cyanoethoxy)-2,2,4,4-tetramethylcyclobutyl]oxypropanenitrile
PubChem CID6432175
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name3-[3-(2-cyanoethoxy)-2,2,4,4-tetramethylcyclobutyl]oxypropanenitrile
SMILESCC1(C)C(OCCC#N)C(C)(C)C1OCCC#N
InChIInChI=1S/C14H22N2O2/c1-13(2)11(17-9-5-7-15)14(3,4)12(13)18-10-6-8-16/h11-12H,5-6,9-10H2,1-4H3
InChIKeyPNKHZYPFJHQBFC-UHFFFAOYSA-N
XLogP2.65
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(2-cyanoethoxy)cyclohexyl]oxypropanenitrile
CID 154323667
3-methoxypropanenitrile
CID 161061289
ethane;3-methoxypropanenitrile
CID 142187534
3-[(6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)oxy]propanenitrile
CID 123566665
3-(azetidin-3-yloxy)propanenitrile;hydrochloride
CID 170627171
3-[2-[2-[2-[2-(2-cyanoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanenitrile
CID 13446505
3-methylperoxypropanenitrile
CID 22946466
bis(2-cyanoethoxy)-iodo-[(2-methylpropan-2-yl)oxy]phosphanium
CID 102317880
tert-butyl 3-(2-cyanoethoxy)azetidine-1-carboxylate
CID 170627049
3-[2-(2-cyanoethoxymethyl)-2-ethylbutoxy]propanenitrile
CID 58461553
3-[2-(2-methylpropoxy)ethoxy]propanenitrile
CID 106447606
tert-butyl(2-cyanoethoxy)phosphinous acid
CID 90741308

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-cyanoethoxy)-2,2,4,4-tetramethylcyclobutyl]oxypropanenitrile?
The IUPAC name of 3-[3-(2-cyanoethoxy)-2,2,4,4-tetramethylcyclobutyl]oxypropanenitrile (CID 6432175) is 3-[3-(2-cyanoethoxy)-2,2,4,4-tetramethylcyclobutyl]oxypropanenitrile.
What is the SMILES notation for 3-[3-(2-cyanoethoxy)-2,2,4,4-tetramethylcyclobutyl]oxypropanenitrile?
The canonical SMILES for 3-[3-(2-cyanoethoxy)-2,2,4,4-tetramethylcyclobutyl]oxypropanenitrile is CC1(C)C(OCCC#N)C(C)(C)C1OCCC#N.
What is the InChIKey of 3-[3-(2-cyanoethoxy)-2,2,4,4-tetramethylcyclobutyl]oxypropanenitrile?
The InChIKey is PNKHZYPFJHQBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-13(2)11(17-9-5-7-15)14(3,4)12(13)18-10-6-8-16/h11-12H,5-6,9-10H2,1-4H3.
What are the key properties of 3-[3-(2-cyanoethoxy)-2,2,4,4-tetramethylcyclobutyl]oxypropanenitrile?
3-[3-(2-cyanoethoxy)-2,2,4,4-tetramethylcyclobutyl]oxypropanenitrile has a molecular weight of 250.34 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-cyanoethoxy)-2,2,4,4-tetramethylcyclobutyl]oxypropanenitrile is sourced from PubChem (CID 6432175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).