1-[hydroxy-(2,4,6-trimethylphenyl)methyl]cyclooctane-1-carbonitrile

C19H27NO — CID 80610344

IUPAC1-[hydroxy-(2,4,6-trimethylphenyl)methyl]cyclooctane-1-carbonitrile
SMILESCc1cc(C)c(C(O)C2(C#N)CCCCCCC2)c(C)c1
InChIInChI=1S/C19H27NO/c1-14-11-15(2)17(16(3)12-14)18(21)19(13-20)9-7-5-4-6-8-10-19/h11-12,18,21H,4-10H2,1-3H3
InChIKeyQLOSGSCDWRYEHQ-UHFFFAOYSA-N
MW285.43 g/mol
LogP4.90
Rot. Bonds2

About 1-[hydroxy-(2,4,6-trimethylphenyl)methyl]cyclooctane-1-carbonitrile

1-[hydroxy-(2,4,6-trimethylphenyl)methyl]cyclooctane-1-carbonitrile (PubChem CID 80610344) has the molecular formula C19H27NO and a molecular weight of 285.43 g/mol. Its IUPAC name is 1-[hydroxy-(2,4,6-trimethylphenyl)methyl]cyclooctane-1-carbonitrile.

Molecular Properties

Compound Name1-[hydroxy-(2,4,6-trimethylphenyl)methyl]cyclooctane-1-carbonitrile
PubChem CID80610344
Molecular FormulaC19H27NO
Molecular Weight285.43 g/mol
Exact Mass285.21
IUPAC Name1-[hydroxy-(2,4,6-trimethylphenyl)methyl]cyclooctane-1-carbonitrile
SMILESCc1cc(C)c(C(O)C2(C#N)CCCCCCC2)c(C)c1
InChIInChI=1S/C19H27NO/c1-14-11-15(2)17(16(3)12-14)18(21)19(13-20)9-7-5-4-6-8-10-19/h11-12,18,21H,4-10H2,1-3H3
InChIKeyQLOSGSCDWRYEHQ-UHFFFAOYSA-N
XLogP4.90
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,4-Dimethylphenyl)ethanol
CID 21475
4-(1-Hydroxyethyl)benzonitrile
CID 583335
1-(2,4,6-Trimethylphenyl)ethan-1-ol
CID 5260174
2,3-Dimethyl-4-(1,1,1-trifluoro-2-hydroxy-4,4-dimethylpentan-2-yl)benzonitrile
CID 127053068
1-(3,4-Dimethylphenyl)ethanol
CID 36644
(2,3,4,5,6-Pentamethylphenyl)-phenylmethanol
CID 2803280
(1R)-1-(2,4-dimethylphenyl)ethan-1-ol
CID 10975666
4-((1R)-1-Hydroxyethyl)benzonitrile
CID 11105510
4-((1S)-1-hydroxyethyl)benzonitrile
CID 11768717
2-Hydroxy-2-[4-(propan-2-yl)phenyl]acetonitrile
CID 14293609
3-[5-Tert-butyl-2-(hydroxymethyl)-3-propan-2-ylphenyl]benzonitrile
CID 57395667
1-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethanol
CID 21474499

Frequently Asked Questions

What is the IUPAC name of 1-[hydroxy-(2,4,6-trimethylphenyl)methyl]cyclooctane-1-carbonitrile?
The IUPAC name of 1-[hydroxy-(2,4,6-trimethylphenyl)methyl]cyclooctane-1-carbonitrile (CID 80610344) is 1-[hydroxy-(2,4,6-trimethylphenyl)methyl]cyclooctane-1-carbonitrile.
What is the SMILES notation for 1-[hydroxy-(2,4,6-trimethylphenyl)methyl]cyclooctane-1-carbonitrile?
The canonical SMILES for 1-[hydroxy-(2,4,6-trimethylphenyl)methyl]cyclooctane-1-carbonitrile is Cc1cc(C)c(C(O)C2(C#N)CCCCCCC2)c(C)c1.
What is the InChIKey of 1-[hydroxy-(2,4,6-trimethylphenyl)methyl]cyclooctane-1-carbonitrile?
The InChIKey is QLOSGSCDWRYEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO/c1-14-11-15(2)17(16(3)12-14)18(21)19(13-20)9-7-5-4-6-8-10-19/h11-12,18,21H,4-10H2,1-3H3.
What are the key properties of 1-[hydroxy-(2,4,6-trimethylphenyl)methyl]cyclooctane-1-carbonitrile?
1-[hydroxy-(2,4,6-trimethylphenyl)methyl]cyclooctane-1-carbonitrile has a molecular weight of 285.43 g/mol, XLogP of 4.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[hydroxy-(2,4,6-trimethylphenyl)methyl]cyclooctane-1-carbonitrile is sourced from PubChem (CID 80610344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).