1-(1-hydroxy-3,3-dimethylbutyl)cyclobutane-1-carbonitrile

C11H19NO — CID 79132500

IUPAC1-(1-hydroxy-3,3-dimethylbutyl)cyclobutane-1-carbonitrile
SMILESCC(C)(C)CC(O)C1(C#N)CCC1
InChIInChI=1S/C11H19NO/c1-10(2,3)7-9(13)11(8-12)5-4-6-11/h9,13H,4-7H2,1-3H3
InChIKeyXOPQEBKMCAXDAB-UHFFFAOYSA-N
MW181.28 g/mol
LogP2.48
Rot. Bonds2

About 1-(1-hydroxy-3,3-dimethylbutyl)cyclobutane-1-carbonitrile

1-(1-hydroxy-3,3-dimethylbutyl)cyclobutane-1-carbonitrile (PubChem CID 79132500) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 1-(1-hydroxy-3,3-dimethylbutyl)cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-(1-hydroxy-3,3-dimethylbutyl)cyclobutane-1-carbonitrile
PubChem CID79132500
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name1-(1-hydroxy-3,3-dimethylbutyl)cyclobutane-1-carbonitrile
SMILESCC(C)(C)CC(O)C1(C#N)CCC1
InChIInChI=1S/C11H19NO/c1-10(2,3)7-9(13)11(8-12)5-4-6-11/h9,13H,4-7H2,1-3H3
InChIKeyXOPQEBKMCAXDAB-UHFFFAOYSA-N
XLogP2.48
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-Hydroxy-4,6,6-trimethylheptanenitrile
CID 44786
1-Ethyl-3-hydroxycyclobutane-1-carbonitrile
CID 131558711
1-(2-Hydroxypropyl)cyclohexanecarbonitrile
CID 12544861
3-(1-Hydroxyethyl)nonanenitrile
CID 123358781
8-Hydroxy-2,2,6-trimethyloctanenitrile
CID 176435215
1-(3-Fluoro-2-hydroxypropyl)cyclobutane-1-carbonitrile
CID 127008564
(2S,3S)-3-hydroxy-4,4-dimethyl-2-propylpentanenitrile
CID 5479123
(3S,4S)-4-hydroxy-3-methyldecanenitrile
CID 11019528
(4S,5R)-5-hydroxy-4-methyldecanenitrile
CID 11206180
(3R,4R)-4-hydroxy-3-methyldecanenitrile
CID 11788666
3-Hydroxy-2,2-dimethylnonanenitrile
CID 15156105
5-Hydroxy-2,4-dimethylheptanenitrile
CID 13066783

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-3,3-dimethylbutyl)cyclobutane-1-carbonitrile?
The IUPAC name of 1-(1-hydroxy-3,3-dimethylbutyl)cyclobutane-1-carbonitrile (CID 79132500) is 1-(1-hydroxy-3,3-dimethylbutyl)cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-(1-hydroxy-3,3-dimethylbutyl)cyclobutane-1-carbonitrile?
The canonical SMILES for 1-(1-hydroxy-3,3-dimethylbutyl)cyclobutane-1-carbonitrile is CC(C)(C)CC(O)C1(C#N)CCC1.
What is the InChIKey of 1-(1-hydroxy-3,3-dimethylbutyl)cyclobutane-1-carbonitrile?
The InChIKey is XOPQEBKMCAXDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-10(2,3)7-9(13)11(8-12)5-4-6-11/h9,13H,4-7H2,1-3H3.
What are the key properties of 1-(1-hydroxy-3,3-dimethylbutyl)cyclobutane-1-carbonitrile?
1-(1-hydroxy-3,3-dimethylbutyl)cyclobutane-1-carbonitrile has a molecular weight of 181.28 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-3,3-dimethylbutyl)cyclobutane-1-carbonitrile is sourced from PubChem (CID 79132500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).