1-(1-hydroxy-2-methylbutyl)-3-methylcyclohexane-1-carbonitrile

C13H23NO — CID 79136737

IUPAC1-(1-hydroxy-2-methylbutyl)-3-methylcyclohexane-1-carbonitrile
SMILESCCC(C)C(O)C1(C#N)CCCC(C)C1
InChIInChI=1S/C13H23NO/c1-4-11(3)12(15)13(9-14)7-5-6-10(2)8-13/h10-12,15H,4-8H2,1-3H3
InChIKeyQNOCRVQXCSZHDI-UHFFFAOYSA-N
MW209.33 g/mol
LogP3.11
Rot. Bonds3

About 1-(1-hydroxy-2-methylbutyl)-3-methylcyclohexane-1-carbonitrile

1-(1-hydroxy-2-methylbutyl)-3-methylcyclohexane-1-carbonitrile (PubChem CID 79136737) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is 1-(1-hydroxy-2-methylbutyl)-3-methylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(1-hydroxy-2-methylbutyl)-3-methylcyclohexane-1-carbonitrile
PubChem CID79136737
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name1-(1-hydroxy-2-methylbutyl)-3-methylcyclohexane-1-carbonitrile
SMILESCCC(C)C(O)C1(C#N)CCCC(C)C1
InChIInChI=1S/C13H23NO/c1-4-11(3)12(15)13(9-14)7-5-6-10(2)8-13/h10-12,15H,4-8H2,1-3H3
InChIKeyQNOCRVQXCSZHDI-UHFFFAOYSA-N
XLogP3.11
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-2-methylbutyl)-3-methylcyclohexane-1-carbonitrile?
The IUPAC name of 1-(1-hydroxy-2-methylbutyl)-3-methylcyclohexane-1-carbonitrile (CID 79136737) is 1-(1-hydroxy-2-methylbutyl)-3-methylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(1-hydroxy-2-methylbutyl)-3-methylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-(1-hydroxy-2-methylbutyl)-3-methylcyclohexane-1-carbonitrile is CCC(C)C(O)C1(C#N)CCCC(C)C1.
What is the InChIKey of 1-(1-hydroxy-2-methylbutyl)-3-methylcyclohexane-1-carbonitrile?
The InChIKey is QNOCRVQXCSZHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO/c1-4-11(3)12(15)13(9-14)7-5-6-10(2)8-13/h10-12,15H,4-8H2,1-3H3.
What are the key properties of 1-(1-hydroxy-2-methylbutyl)-3-methylcyclohexane-1-carbonitrile?
1-(1-hydroxy-2-methylbutyl)-3-methylcyclohexane-1-carbonitrile has a molecular weight of 209.33 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-2-methylbutyl)-3-methylcyclohexane-1-carbonitrile is sourced from PubChem (CID 79136737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).