1-(1,3-dihydroxybutyl)-2,2,6-trimethylcyclohexane-1-carbonitrile

C14H25NO2 — CID 145161494

IUPAC1-(1,3-dihydroxybutyl)-2,2,6-trimethylcyclohexane-1-carbonitrile
SMILESCC(O)CC(O)C1(C#N)C(C)CCCC1(C)C
InChIInChI=1S/C14H25NO2/c1-10-6-5-7-13(3,4)14(10,9-15)12(17)8-11(2)16/h10-12,16-17H,5-8H2,1-4H3
InChIKeyQMRKEGZKHCFNGA-UHFFFAOYSA-N
MW239.36 g/mol
LogP2.47
Rot. Bonds3

About 1-(1,3-dihydroxybutyl)-2,2,6-trimethylcyclohexane-1-carbonitrile

1-(1,3-dihydroxybutyl)-2,2,6-trimethylcyclohexane-1-carbonitrile (PubChem CID 145161494) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is 1-(1,3-dihydroxybutyl)-2,2,6-trimethylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(1,3-dihydroxybutyl)-2,2,6-trimethylcyclohexane-1-carbonitrile
PubChem CID145161494
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Name1-(1,3-dihydroxybutyl)-2,2,6-trimethylcyclohexane-1-carbonitrile
SMILESCC(O)CC(O)C1(C#N)C(C)CCCC1(C)C
InChIInChI=1S/C14H25NO2/c1-10-6-5-7-13(3,4)14(10,9-15)12(17)8-11(2)16/h10-12,16-17H,5-8H2,1-4H3
InChIKeyQMRKEGZKHCFNGA-UHFFFAOYSA-N
XLogP2.47
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dihydroxybutyl)-2,2,6-trimethylcyclohexane-1-carbonitrile?
The IUPAC name of 1-(1,3-dihydroxybutyl)-2,2,6-trimethylcyclohexane-1-carbonitrile (CID 145161494) is 1-(1,3-dihydroxybutyl)-2,2,6-trimethylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(1,3-dihydroxybutyl)-2,2,6-trimethylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-(1,3-dihydroxybutyl)-2,2,6-trimethylcyclohexane-1-carbonitrile is CC(O)CC(O)C1(C#N)C(C)CCCC1(C)C.
What is the InChIKey of 1-(1,3-dihydroxybutyl)-2,2,6-trimethylcyclohexane-1-carbonitrile?
The InChIKey is QMRKEGZKHCFNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2/c1-10-6-5-7-13(3,4)14(10,9-15)12(17)8-11(2)16/h10-12,16-17H,5-8H2,1-4H3.
What are the key properties of 1-(1,3-dihydroxybutyl)-2,2,6-trimethylcyclohexane-1-carbonitrile?
1-(1,3-dihydroxybutyl)-2,2,6-trimethylcyclohexane-1-carbonitrile has a molecular weight of 239.36 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dihydroxybutyl)-2,2,6-trimethylcyclohexane-1-carbonitrile is sourced from PubChem (CID 145161494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).