2-ethyl-4-hydroxy-2,3,4-trimethylheptanenitrile

C12H23NO — CID 134854737

IUPAC2-ethyl-4-hydroxy-2,3,4-trimethylheptanenitrile
SMILESCCCC(C)(O)C(C)C(C)(C#N)CC
InChIInChI=1S/C12H23NO/c1-6-8-12(5,14)10(3)11(4,7-2)9-13/h10,14H,6-8H2,1-5H3
InChIKeyXRURXRSUPCHGKZ-UHFFFAOYSA-N
MW197.32 g/mol
LogP3.11
Rot. Bonds5

About 2-ethyl-4-hydroxy-2,3,4-trimethylheptanenitrile

2-ethyl-4-hydroxy-2,3,4-trimethylheptanenitrile (PubChem CID 134854737) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 2-ethyl-4-hydroxy-2,3,4-trimethylheptanenitrile.

Molecular Properties

Compound Name2-ethyl-4-hydroxy-2,3,4-trimethylheptanenitrile
PubChem CID134854737
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name2-ethyl-4-hydroxy-2,3,4-trimethylheptanenitrile
SMILESCCCC(C)(O)C(C)C(C)(C#N)CC
InChIInChI=1S/C12H23NO/c1-6-8-12(5,14)10(3)11(4,7-2)9-13/h10,14H,6-8H2,1-5H3
InChIKeyXRURXRSUPCHGKZ-UHFFFAOYSA-N
XLogP3.11
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-hydroxy-2,3,4-trimethylheptanenitrile?
The IUPAC name of 2-ethyl-4-hydroxy-2,3,4-trimethylheptanenitrile (CID 134854737) is 2-ethyl-4-hydroxy-2,3,4-trimethylheptanenitrile.
What is the SMILES notation for 2-ethyl-4-hydroxy-2,3,4-trimethylheptanenitrile?
The canonical SMILES for 2-ethyl-4-hydroxy-2,3,4-trimethylheptanenitrile is CCCC(C)(O)C(C)C(C)(C#N)CC.
What is the InChIKey of 2-ethyl-4-hydroxy-2,3,4-trimethylheptanenitrile?
The InChIKey is XRURXRSUPCHGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-6-8-12(5,14)10(3)11(4,7-2)9-13/h10,14H,6-8H2,1-5H3.
What are the key properties of 2-ethyl-4-hydroxy-2,3,4-trimethylheptanenitrile?
2-ethyl-4-hydroxy-2,3,4-trimethylheptanenitrile has a molecular weight of 197.32 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-hydroxy-2,3,4-trimethylheptanenitrile is sourced from PubChem (CID 134854737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).