2-butyl-2-(1-hydroxycyclohexyl)hexanenitrile

C16H29NO — CID 12024030

IUPAC2-butyl-2-(1-hydroxycyclohexyl)hexanenitrile
SMILESCCCCC(C#N)(CCCC)C1(O)CCCCC1
InChIInChI=1S/C16H29NO/c1-3-5-10-15(14-17,11-6-4-2)16(18)12-8-7-9-13-16/h18H,3-13H2,1-2H3
InChIKeyJTTLKEMSPFCRIB-UHFFFAOYSA-N
MW251.41 g/mol
LogP4.57
Rot. Bonds7

About 2-butyl-2-(1-hydroxycyclohexyl)hexanenitrile

2-butyl-2-(1-hydroxycyclohexyl)hexanenitrile (PubChem CID 12024030) has the molecular formula C16H29NO and a molecular weight of 251.41 g/mol. Its IUPAC name is 2-butyl-2-(1-hydroxycyclohexyl)hexanenitrile.

Molecular Properties

Compound Name2-butyl-2-(1-hydroxycyclohexyl)hexanenitrile
PubChem CID12024030
Molecular FormulaC16H29NO
Molecular Weight251.41 g/mol
Exact Mass251.22
IUPAC Name2-butyl-2-(1-hydroxycyclohexyl)hexanenitrile
SMILESCCCCC(C#N)(CCCC)C1(O)CCCCC1
InChIInChI=1S/C16H29NO/c1-3-5-10-15(14-17,11-6-4-2)16(18)12-8-7-9-13-16/h18H,3-13H2,1-2H3
InChIKeyJTTLKEMSPFCRIB-UHFFFAOYSA-N
XLogP4.57
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.41
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1-Hydroxycyclohexyl)-2-methylpropanenitrile
CID 12468656
(1R,2S,4R)-4-tert-butyl-2-fluoro-1-hydroxycyclohexane-1-carbonitrile
CID 134934453
(1S,2R,4R)-4-tert-butyl-2-fluoro-1-hydroxycyclohexane-1-carbonitrile
CID 134995933
2-(1-Hydroxycyclohexyl)propanenitrile
CID 10057717
(3S)-3-cyclohexyl-3-hydroxybutanenitrile
CID 67506067
1'-Hydroxy-bicyclohexyl-1-carbonitrile
CID 11401510
3-t-Butyl-1-hydroxycyclohexanecarbonitrile
CID 129878498
2-Ethyl-4-hydroxy-2,3,4-trimethylheptanenitrile
CID 134854737
2-Cyclohexyl-2-hydroxydec-5-ynenitrile
CID 134969239
(1R,2S,4S)-4-tert-butyl-2-fluoro-1-hydroxycyclohexane-1-carbonitrile
CID 23237580
(1S,2R,4S)-4-tert-butyl-2-fluoro-1-hydroxycyclohexane-1-carbonitrile
CID 23237581
1-(6,6,6-Trifluoro-2-hydroxyhexan-2-yl)cyclohexane-1-carbonitrile
CID 116536375

Frequently Asked Questions

What is the IUPAC name of 2-butyl-2-(1-hydroxycyclohexyl)hexanenitrile?
The IUPAC name of 2-butyl-2-(1-hydroxycyclohexyl)hexanenitrile (CID 12024030) is 2-butyl-2-(1-hydroxycyclohexyl)hexanenitrile.
What is the SMILES notation for 2-butyl-2-(1-hydroxycyclohexyl)hexanenitrile?
The canonical SMILES for 2-butyl-2-(1-hydroxycyclohexyl)hexanenitrile is CCCCC(C#N)(CCCC)C1(O)CCCCC1.
What is the InChIKey of 2-butyl-2-(1-hydroxycyclohexyl)hexanenitrile?
The InChIKey is JTTLKEMSPFCRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO/c1-3-5-10-15(14-17,11-6-4-2)16(18)12-8-7-9-13-16/h18H,3-13H2,1-2H3.
What are the key properties of 2-butyl-2-(1-hydroxycyclohexyl)hexanenitrile?
2-butyl-2-(1-hydroxycyclohexyl)hexanenitrile has a molecular weight of 251.41 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-(1-hydroxycyclohexyl)hexanenitrile is sourced from PubChem (CID 12024030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).