(2S,4S)-2-[(R)-cyclohexyl(hydroxy)methyl]-4-hydroxy-2,5,5-trimethylhexanenitrile

C16H29NO2 — CID 102525138

IUPAC(2S,4S)-2-[(R)-cyclohexyl(hydroxy)methyl]-4-hydroxy-2,5,5-trimethylhexanenitrile
SMILESCC(C)(C)[C@@H](O)C[C@@](C)(C#N)[C@H](O)C1CCCCC1
InChIInChI=1S/C16H29NO2/c1-15(2,3)13(18)10-16(4,11-17)14(19)12-8-6-5-7-9-12/h12-14,18-19H,5-10H2,1-4H3/t13-,14+,16-/m0/s1
InChIKeyLQWIZBLLZOSJHP-LZWOXQAQSA-N
MW267.41 g/mol
LogP3.25
Rot. Bonds4

About (2S,4S)-2-[(R)-cyclohexyl(hydroxy)methyl]-4-hydroxy-2,5,5-trimethylhexanenitrile

(2S,4S)-2-[(R)-cyclohexyl(hydroxy)methyl]-4-hydroxy-2,5,5-trimethylhexanenitrile (PubChem CID 102525138) has the molecular formula C16H29NO2 and a molecular weight of 267.41 g/mol. Its IUPAC name is (2S,4S)-2-[(R)-cyclohexyl(hydroxy)methyl]-4-hydroxy-2,5,5-trimethylhexanenitrile.

Molecular Properties

Compound Name(2S,4S)-2-[(R)-cyclohexyl(hydroxy)methyl]-4-hydroxy-2,5,5-trimethylhexanenitrile
PubChem CID102525138
Molecular FormulaC16H29NO2
Molecular Weight267.41 g/mol
Exact Mass267.22
IUPAC Name(2S,4S)-2-[(R)-cyclohexyl(hydroxy)methyl]-4-hydroxy-2,5,5-trimethylhexanenitrile
SMILESCC(C)(C)[C@@H](O)C[C@@](C)(C#N)[C@H](O)C1CCCCC1
InChIInChI=1S/C16H29NO2/c1-15(2,3)13(18)10-16(4,11-17)14(19)12-8-6-5-7-9-12/h12-14,18-19H,5-10H2,1-4H3/t13-,14+,16-/m0/s1
InChIKeyLQWIZBLLZOSJHP-LZWOXQAQSA-N
XLogP3.25
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-[(R)-cyclohexyl(hydroxy)methyl]-4-hydroxy-2,5,5-trimethylhexanenitrile?
The IUPAC name of (2S,4S)-2-[(R)-cyclohexyl(hydroxy)methyl]-4-hydroxy-2,5,5-trimethylhexanenitrile (CID 102525138) is (2S,4S)-2-[(R)-cyclohexyl(hydroxy)methyl]-4-hydroxy-2,5,5-trimethylhexanenitrile.
What is the SMILES notation for (2S,4S)-2-[(R)-cyclohexyl(hydroxy)methyl]-4-hydroxy-2,5,5-trimethylhexanenitrile?
The canonical SMILES for (2S,4S)-2-[(R)-cyclohexyl(hydroxy)methyl]-4-hydroxy-2,5,5-trimethylhexanenitrile is CC(C)(C)[C@@H](O)C[C@@](C)(C#N)[C@H](O)C1CCCCC1.
What is the InChIKey of (2S,4S)-2-[(R)-cyclohexyl(hydroxy)methyl]-4-hydroxy-2,5,5-trimethylhexanenitrile?
The InChIKey is LQWIZBLLZOSJHP-LZWOXQAQSA-N. The full InChI is InChI=1S/C16H29NO2/c1-15(2,3)13(18)10-16(4,11-17)14(19)12-8-6-5-7-9-12/h12-14,18-19H,5-10H2,1-4H3/t13-,14+,16-/m0/s1.
What are the key properties of (2S,4S)-2-[(R)-cyclohexyl(hydroxy)methyl]-4-hydroxy-2,5,5-trimethylhexanenitrile?
(2S,4S)-2-[(R)-cyclohexyl(hydroxy)methyl]-4-hydroxy-2,5,5-trimethylhexanenitrile has a molecular weight of 267.41 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-[(R)-cyclohexyl(hydroxy)methyl]-4-hydroxy-2,5,5-trimethylhexanenitrile is sourced from PubChem (CID 102525138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).