4-[(2S,3R)-3-ethenyl-2-hydroxy-3,7-dimethyloct-6-en-2-yl]benzonitrile

C19H25NO — CID 122214987

IUPAC4-[(2S,3R)-3-ethenyl-2-hydroxy-3,7-dimethyloct-6-en-2-yl]benzonitrile
SMILESC=C[C@@](C)(CCC=C(C)C)[C@](C)(O)c1ccc(C#N)cc1
InChIInChI=1S/C19H25NO/c1-6-18(4,13-7-8-15(2)3)19(5,21)17-11-9-16(14-20)10-12-17/h6,8-12,21H,1,7,13H2,2-5H3/t18-,19+/m0/s1
InChIKeyWGHDQDGNKCHJCO-RBUKOAKNSA-N
MW283.42 g/mol
LogP4.70
Rot. Bonds6

About 4-[(2S,3R)-3-ethenyl-2-hydroxy-3,7-dimethyloct-6-en-2-yl]benzonitrile

4-[(2S,3R)-3-ethenyl-2-hydroxy-3,7-dimethyloct-6-en-2-yl]benzonitrile (PubChem CID 122214987) has the molecular formula C19H25NO and a molecular weight of 283.42 g/mol. Its IUPAC name is 4-[(2S,3R)-3-ethenyl-2-hydroxy-3,7-dimethyloct-6-en-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[(2S,3R)-3-ethenyl-2-hydroxy-3,7-dimethyloct-6-en-2-yl]benzonitrile
PubChem CID122214987
Molecular FormulaC19H25NO
Molecular Weight283.42 g/mol
Exact Mass283.19
IUPAC Name4-[(2S,3R)-3-ethenyl-2-hydroxy-3,7-dimethyloct-6-en-2-yl]benzonitrile
SMILESC=C[C@@](C)(CCC=C(C)C)[C@](C)(O)c1ccc(C#N)cc1
InChIInChI=1S/C19H25NO/c1-6-18(4,13-7-8-15(2)3)19(5,21)17-11-9-16(14-20)10-12-17/h6,8-12,21H,1,7,13H2,2-5H3/t18-,19+/m0/s1
InChIKeyWGHDQDGNKCHJCO-RBUKOAKNSA-N
XLogP4.70
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-3-ethenyl-3,7-dimethyl-2-naphthalen-2-yloct-6-en-2-ol
CID 122214982
4-ethenyl-3-ethyl-4,8-dimethylnon-7-en-3-ol
CID 10966171
4-(2-hydroxy-3-methylbut-3-en-2-yl)benzonitrile
CID 115481601
4-[(2R)-2-aminobut-3-en-2-yl]benzonitrile
CID 131151168
1,2-bis(ethenyl)benzene;3,7-dimethylocta-1,6-dien-3-ol
CID 160961058
carbonic acid;3,7-dimethylocta-1,6-dien-3-ol;hydrate
CID 174785668
4-(2-methyl-3-oxobutan-2-yl)benzonitrile
CID 53344188
4-(2-hydroxy-4-phenylbutan-2-yl)benzonitrile
CID 115481593
4-[(2R)-2-hydroxy-3,3-dimethylnon-4-yn-2-yl]benzonitrile
CID 134960639
4-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxyphenyl]ethenyl]benzonitrile
CID 10270710
4-(2-methylbutan-2-yl)benzonitrile
CID 20726493
2-(4-cyanophenyl)-2-hydroxypropanoic acid
CID 11513906

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R)-3-ethenyl-2-hydroxy-3,7-dimethyloct-6-en-2-yl]benzonitrile?
The IUPAC name of 4-[(2S,3R)-3-ethenyl-2-hydroxy-3,7-dimethyloct-6-en-2-yl]benzonitrile (CID 122214987) is 4-[(2S,3R)-3-ethenyl-2-hydroxy-3,7-dimethyloct-6-en-2-yl]benzonitrile.
What is the SMILES notation for 4-[(2S,3R)-3-ethenyl-2-hydroxy-3,7-dimethyloct-6-en-2-yl]benzonitrile?
The canonical SMILES for 4-[(2S,3R)-3-ethenyl-2-hydroxy-3,7-dimethyloct-6-en-2-yl]benzonitrile is C=C[C@@](C)(CCC=C(C)C)[C@](C)(O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[(2S,3R)-3-ethenyl-2-hydroxy-3,7-dimethyloct-6-en-2-yl]benzonitrile?
The InChIKey is WGHDQDGNKCHJCO-RBUKOAKNSA-N. The full InChI is InChI=1S/C19H25NO/c1-6-18(4,13-7-8-15(2)3)19(5,21)17-11-9-16(14-20)10-12-17/h6,8-12,21H,1,7,13H2,2-5H3/t18-,19+/m0/s1.
What are the key properties of 4-[(2S,3R)-3-ethenyl-2-hydroxy-3,7-dimethyloct-6-en-2-yl]benzonitrile?
4-[(2S,3R)-3-ethenyl-2-hydroxy-3,7-dimethyloct-6-en-2-yl]benzonitrile has a molecular weight of 283.42 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3R)-3-ethenyl-2-hydroxy-3,7-dimethyloct-6-en-2-yl]benzonitrile is sourced from PubChem (CID 122214987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).