(2S,4R)-4-hydroxy-2-(4-methoxyphenyl)decanenitrile

C17H25NO2 — CID 15653381

IUPAC(2S,4R)-4-hydroxy-2-(4-methoxyphenyl)decanenitrile
SMILESCCCCCC[C@@H](O)C[C@H](C#N)c1ccc(OC)cc1
InChIInChI=1S/C17H25NO2/c1-3-4-5-6-7-16(19)12-15(13-18)14-8-10-17(20-2)11-9-14/h8-11,15-16,19H,3-7,12H2,1-2H3/t15-,16-/m1/s1
InChIKeyOGXCEJLKFDSBAR-HZPDHXFCSA-N
MW275.39 g/mol
LogP4.02
Rot. Bonds9

About (2S,4R)-4-hydroxy-2-(4-methoxyphenyl)decanenitrile

(2S,4R)-4-hydroxy-2-(4-methoxyphenyl)decanenitrile (PubChem CID 15653381) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-2-(4-methoxyphenyl)decanenitrile.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-2-(4-methoxyphenyl)decanenitrile
PubChem CID15653381
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name(2S,4R)-4-hydroxy-2-(4-methoxyphenyl)decanenitrile
SMILESCCCCCC[C@@H](O)C[C@H](C#N)c1ccc(OC)cc1
InChIInChI=1S/C17H25NO2/c1-3-4-5-6-7-16(19)12-15(13-18)14-8-10-17(20-2)11-9-14/h8-11,15-16,19H,3-7,12H2,1-2H3/t15-,16-/m1/s1
InChIKeyOGXCEJLKFDSBAR-HZPDHXFCSA-N
XLogP4.02
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(4-methoxyphenyl)nonan-1-ol
CID 15156207
(3R,5R)-1-(4-methoxyphenyl)undecane-3,5-diol
CID 154712075
(1S)-1-(4-methoxyphenyl)hexan-1-ol
CID 102325483
1-(4-methoxyphenyl)decane-1,2-diol
CID 77411526
1-(4-methoxyphenyl)nonan-2-ol
CID 62608606
1-(4-methoxyphenoxy)tetradecan-2-ol
CID 59993706
1-methoxy-4-[1-(4-methoxyphenyl)henicosyl]benzene
CID 168813672
1-methoxy-4-[1-(4-methoxyphenyl)octyl]benzene
CID 10520209
1-methoxy-4-[1-(4-methoxyphenyl)heptyl]benzene
CID 57185259
1-(4-methoxyphenyl)nonan-3-ol
CID 65444716
1-(4-methoxyphenyl)pentan-1-ol
CID 10176510
1-(4-methoxyphenyl)heptylhydrazine
CID 105190916

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-2-(4-methoxyphenyl)decanenitrile?
The IUPAC name of (2S,4R)-4-hydroxy-2-(4-methoxyphenyl)decanenitrile (CID 15653381) is (2S,4R)-4-hydroxy-2-(4-methoxyphenyl)decanenitrile.
What is the SMILES notation for (2S,4R)-4-hydroxy-2-(4-methoxyphenyl)decanenitrile?
The canonical SMILES for (2S,4R)-4-hydroxy-2-(4-methoxyphenyl)decanenitrile is CCCCCC[C@@H](O)C[C@H](C#N)c1ccc(OC)cc1.
What is the InChIKey of (2S,4R)-4-hydroxy-2-(4-methoxyphenyl)decanenitrile?
The InChIKey is OGXCEJLKFDSBAR-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H25NO2/c1-3-4-5-6-7-16(19)12-15(13-18)14-8-10-17(20-2)11-9-14/h8-11,15-16,19H,3-7,12H2,1-2H3/t15-,16-/m1/s1.
What are the key properties of (2S,4R)-4-hydroxy-2-(4-methoxyphenyl)decanenitrile?
(2S,4R)-4-hydroxy-2-(4-methoxyphenyl)decanenitrile has a molecular weight of 275.39 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-hydroxy-2-(4-methoxyphenyl)decanenitrile is sourced from PubChem (CID 15653381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).