4-[(2R)-2-hydroxy-3,3-dimethylnon-4-yn-2-yl]benzonitrile

C18H23NO — CID 134960639

IUPAC4-[(2R)-2-hydroxy-3,3-dimethylnon-4-yn-2-yl]benzonitrile
SMILESCCCCC#CC(C)(C)[C@](C)(O)c1ccc(C#N)cc1
InChIInChI=1S/C18H23NO/c1-5-6-7-8-13-17(2,3)18(4,20)16-11-9-15(14-19)10-12-16/h9-12,20H,5-7H2,1-4H3/t18-/m1/s1
InChIKeyWMVYWNXETYGVMA-GOSISDBHSA-N
MW269.39 g/mol
LogP3.99
Rot. Bonds4

About 4-[(2R)-2-hydroxy-3,3-dimethylnon-4-yn-2-yl]benzonitrile

4-[(2R)-2-hydroxy-3,3-dimethylnon-4-yn-2-yl]benzonitrile (PubChem CID 134960639) has the molecular formula C18H23NO and a molecular weight of 269.39 g/mol. Its IUPAC name is 4-[(2R)-2-hydroxy-3,3-dimethylnon-4-yn-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[(2R)-2-hydroxy-3,3-dimethylnon-4-yn-2-yl]benzonitrile
PubChem CID134960639
Molecular FormulaC18H23NO
Molecular Weight269.39 g/mol
Exact Mass269.18
IUPAC Name4-[(2R)-2-hydroxy-3,3-dimethylnon-4-yn-2-yl]benzonitrile
SMILESCCCCC#CC(C)(C)[C@](C)(O)c1ccc(C#N)cc1
InChIInChI=1S/C18H23NO/c1-5-6-7-8-13-17(2,3)18(4,20)16-11-9-15(14-19)10-12-16/h9-12,20H,5-7H2,1-4H3/t18-/m1/s1
InChIKeyWMVYWNXETYGVMA-GOSISDBHSA-N
XLogP3.99
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-phenylundec-6-yn-5-ol
CID 172639655
4-oct-1-en-3-yn-2-ylbenzonitrile
CID 171726824
7,8-dimethyltetradeca-5,9-diyne-7,8-diol
CID 102249526
3-methylnon-4-yn-3-ol
CID 71352867
methyl 4-(2-hydroxyoct-3-yn-2-yl)benzoate
CID 154930497
4-(2-methylbutan-2-yl)benzonitrile
CID 20726493
4-(2-hydroxy-3-methylbut-3-en-2-yl)benzonitrile
CID 115481601
4-[4-(4-oct-3-ynoxyphenyl)phenyl]benzonitrile
CID 101464591
4-[1-(3,4-dimethylphenyl)-2-hydroxypropan-2-yl]benzonitrile
CID 115481701
1-hex-1-ynyl-4-(trifluoromethyl)benzene
CID 11736275
2-(4-cyanophenyl)-2-hydroxypropanoic acid
CID 11513906
3-hex-1-ynylbenzonitrile
CID 86099197

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-hydroxy-3,3-dimethylnon-4-yn-2-yl]benzonitrile?
The IUPAC name of 4-[(2R)-2-hydroxy-3,3-dimethylnon-4-yn-2-yl]benzonitrile (CID 134960639) is 4-[(2R)-2-hydroxy-3,3-dimethylnon-4-yn-2-yl]benzonitrile.
What is the SMILES notation for 4-[(2R)-2-hydroxy-3,3-dimethylnon-4-yn-2-yl]benzonitrile?
The canonical SMILES for 4-[(2R)-2-hydroxy-3,3-dimethylnon-4-yn-2-yl]benzonitrile is CCCCC#CC(C)(C)[C@](C)(O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[(2R)-2-hydroxy-3,3-dimethylnon-4-yn-2-yl]benzonitrile?
The InChIKey is WMVYWNXETYGVMA-GOSISDBHSA-N. The full InChI is InChI=1S/C18H23NO/c1-5-6-7-8-13-17(2,3)18(4,20)16-11-9-15(14-19)10-12-16/h9-12,20H,5-7H2,1-4H3/t18-/m1/s1.
What are the key properties of 4-[(2R)-2-hydroxy-3,3-dimethylnon-4-yn-2-yl]benzonitrile?
4-[(2R)-2-hydroxy-3,3-dimethylnon-4-yn-2-yl]benzonitrile has a molecular weight of 269.39 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-hydroxy-3,3-dimethylnon-4-yn-2-yl]benzonitrile is sourced from PubChem (CID 134960639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).