3-(2-ethylhexoxy)-2-methylpropanenitrile

C12H23NO — CID 43367482

IUPAC3-(2-ethylhexoxy)-2-methylpropanenitrile
SMILESCCCCC(CC)COCC(C)C#N
InChIInChI=1S/C12H23NO/c1-4-6-7-12(5-2)10-14-9-11(3)8-13/h11-12H,4-7,9-10H2,1-3H3
InChIKeyLPPYTDPJMCYZGH-UHFFFAOYSA-N
MW197.32 g/mol
LogP3.38
Rot. Bonds8

About 3-(2-ethylhexoxy)-2-methylpropanenitrile

3-(2-ethylhexoxy)-2-methylpropanenitrile (PubChem CID 43367482) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 3-(2-ethylhexoxy)-2-methylpropanenitrile.

Molecular Properties

Compound Name3-(2-ethylhexoxy)-2-methylpropanenitrile
PubChem CID43367482
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name3-(2-ethylhexoxy)-2-methylpropanenitrile
SMILESCCCCC(CC)COCC(C)C#N
InChIInChI=1S/C12H23NO/c1-4-6-7-12(5-2)10-14-9-11(3)8-13/h11-12H,4-7,9-10H2,1-3H3
InChIKeyLPPYTDPJMCYZGH-UHFFFAOYSA-N
XLogP3.38
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-[[(2R)-2-ethylhexoxy]methyl]heptane
CID 91827254
3-(2-ethylhexoxymethyl)heptane;titanium
CID 87161815
7-(2-ethylhexoxymethyl)pentadecane
CID 134599291
3-(2-ethylhexoxy)propanenitrile
CID 25053
bis(3-(2-ethylhexoxymethyl)heptane);2-ethylhexyl(methyl)tin
CID 87392614
3-(2-propan-2-yloxypropoxymethyl)heptane
CID 154279461
CID 88753128
CID 88753128
(3S)-3-(2-chloroethoxymethyl)heptane
CID 40579971
3-(2-ethylhexoxymethyl)heptane;sulfuric acid
CID 158892340
ethane;3-(2-ethylhexoxy)-2-methylpropan-1-ol
CID 170602401
2-ethylhexoxymethanol
CID 18783221
15-(2-tetradecyloctadecoxymethyl)hentriacontane
CID 19909391

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylhexoxy)-2-methylpropanenitrile?
The IUPAC name of 3-(2-ethylhexoxy)-2-methylpropanenitrile (CID 43367482) is 3-(2-ethylhexoxy)-2-methylpropanenitrile.
What is the SMILES notation for 3-(2-ethylhexoxy)-2-methylpropanenitrile?
The canonical SMILES for 3-(2-ethylhexoxy)-2-methylpropanenitrile is CCCCC(CC)COCC(C)C#N.
What is the InChIKey of 3-(2-ethylhexoxy)-2-methylpropanenitrile?
The InChIKey is LPPYTDPJMCYZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-4-6-7-12(5-2)10-14-9-11(3)8-13/h11-12H,4-7,9-10H2,1-3H3.
What are the key properties of 3-(2-ethylhexoxy)-2-methylpropanenitrile?
3-(2-ethylhexoxy)-2-methylpropanenitrile has a molecular weight of 197.32 g/mol, XLogP of 3.38, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylhexoxy)-2-methylpropanenitrile is sourced from PubChem (CID 43367482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).