4-[hydroxy-[(1S,6R)-2,2,6-trimethylcyclohexyl]methyl]-2-methylbenzonitrile

C18H25NO — CID 71116877

IUPAC4-[hydroxy-[(1S,6R)-2,2,6-trimethylcyclohexyl]methyl]-2-methylbenzonitrile
SMILESCc1cc(C(O)[C@H]2[C@H](C)CCCC2(C)C)ccc1C#N
InChIInChI=1S/C18H25NO/c1-12-6-5-9-18(3,4)16(12)17(20)14-7-8-15(11-19)13(2)10-14/h7-8,10,12,16-17,20H,5-6,9H2,1-4H3/t12-,16-,17?/m1/s1
InChIKeyNCLJZUSFEVMXER-ZJPCWUBNSA-N
MW271.40 g/mol
LogP4.36
Rot. Bonds2

About 4-[hydroxy-[(1S,6R)-2,2,6-trimethylcyclohexyl]methyl]-2-methylbenzonitrile

4-[hydroxy-[(1S,6R)-2,2,6-trimethylcyclohexyl]methyl]-2-methylbenzonitrile (PubChem CID 71116877) has the molecular formula C18H25NO and a molecular weight of 271.40 g/mol. Its IUPAC name is 4-[hydroxy-[(1S,6R)-2,2,6-trimethylcyclohexyl]methyl]-2-methylbenzonitrile.

Molecular Properties

Compound Name4-[hydroxy-[(1S,6R)-2,2,6-trimethylcyclohexyl]methyl]-2-methylbenzonitrile
PubChem CID71116877
Molecular FormulaC18H25NO
Molecular Weight271.40 g/mol
Exact Mass271.19
IUPAC Name4-[hydroxy-[(1S,6R)-2,2,6-trimethylcyclohexyl]methyl]-2-methylbenzonitrile
SMILESCc1cc(C(O)[C@H]2[C@H](C)CCCC2(C)C)ccc1C#N
InChIInChI=1S/C18H25NO/c1-12-6-5-9-18(3,4)16(12)17(20)14-7-8-15(11-19)13(2)10-14/h7-8,10,12,16-17,20H,5-6,9H2,1-4H3/t12-,16-,17?/m1/s1
InChIKeyNCLJZUSFEVMXER-ZJPCWUBNSA-N
XLogP4.36
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy-[(1S,6R)-2,2,6-trimethylcyclohexyl]methyl]-2-methylbenzonitrile?
The IUPAC name of 4-[hydroxy-[(1S,6R)-2,2,6-trimethylcyclohexyl]methyl]-2-methylbenzonitrile (CID 71116877) is 4-[hydroxy-[(1S,6R)-2,2,6-trimethylcyclohexyl]methyl]-2-methylbenzonitrile.
What is the SMILES notation for 4-[hydroxy-[(1S,6R)-2,2,6-trimethylcyclohexyl]methyl]-2-methylbenzonitrile?
The canonical SMILES for 4-[hydroxy-[(1S,6R)-2,2,6-trimethylcyclohexyl]methyl]-2-methylbenzonitrile is Cc1cc(C(O)[C@H]2[C@H](C)CCCC2(C)C)ccc1C#N.
What is the InChIKey of 4-[hydroxy-[(1S,6R)-2,2,6-trimethylcyclohexyl]methyl]-2-methylbenzonitrile?
The InChIKey is NCLJZUSFEVMXER-ZJPCWUBNSA-N. The full InChI is InChI=1S/C18H25NO/c1-12-6-5-9-18(3,4)16(12)17(20)14-7-8-15(11-19)13(2)10-14/h7-8,10,12,16-17,20H,5-6,9H2,1-4H3/t12-,16-,17?/m1/s1.
What are the key properties of 4-[hydroxy-[(1S,6R)-2,2,6-trimethylcyclohexyl]methyl]-2-methylbenzonitrile?
4-[hydroxy-[(1S,6R)-2,2,6-trimethylcyclohexyl]methyl]-2-methylbenzonitrile has a molecular weight of 271.40 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy-[(1S,6R)-2,2,6-trimethylcyclohexyl]methyl]-2-methylbenzonitrile is sourced from PubChem (CID 71116877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).