1-[hydroxy(oxan-4-yl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile

C15H25NO2 — CID 79132465

IUPAC1-[hydroxy(oxan-4-yl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile
SMILESCC1(C)CCC(C#N)(C(O)C2CCOCC2)CC1
InChIInChI=1S/C15H25NO2/c1-14(2)5-7-15(11-16,8-6-14)13(17)12-3-9-18-10-4-12/h12-13,17H,3-10H2,1-2H3
InChIKeyFNUNMRWGUKFGCJ-UHFFFAOYSA-N
MW251.37 g/mol
LogP2.88
Rot. Bonds2

About 1-[hydroxy(oxan-4-yl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile

1-[hydroxy(oxan-4-yl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile (PubChem CID 79132465) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is 1-[hydroxy(oxan-4-yl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[hydroxy(oxan-4-yl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile
PubChem CID79132465
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Name1-[hydroxy(oxan-4-yl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile
SMILESCC1(C)CCC(C#N)(C(O)C2CCOCC2)CC1
InChIInChI=1S/C15H25NO2/c1-14(2)5-7-15(11-16,8-6-14)13(17)12-3-9-18-10-4-12/h12-13,17H,3-10H2,1-2H3
InChIKeyFNUNMRWGUKFGCJ-UHFFFAOYSA-N
XLogP2.88
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[hydroxy(oxan-4-yl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile?
The IUPAC name of 1-[hydroxy(oxan-4-yl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile (CID 79132465) is 1-[hydroxy(oxan-4-yl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[hydroxy(oxan-4-yl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-[hydroxy(oxan-4-yl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile is CC1(C)CCC(C#N)(C(O)C2CCOCC2)CC1.
What is the InChIKey of 1-[hydroxy(oxan-4-yl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile?
The InChIKey is FNUNMRWGUKFGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2/c1-14(2)5-7-15(11-16,8-6-14)13(17)12-3-9-18-10-4-12/h12-13,17H,3-10H2,1-2H3.
What are the key properties of 1-[hydroxy(oxan-4-yl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile?
1-[hydroxy(oxan-4-yl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile has a molecular weight of 251.37 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[hydroxy(oxan-4-yl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile is sourced from PubChem (CID 79132465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).