3-ethyl-1-[1-hydroxy-1-(4-methylphenyl)ethyl]cyclohexane-1-carbonitrile

C18H25NO — CID 79130750

IUPAC3-ethyl-1-[1-hydroxy-1-(4-methylphenyl)ethyl]cyclohexane-1-carbonitrile
SMILESCCC1CCCC(C#N)(C(C)(O)c2ccc(C)cc2)C1
InChIInChI=1S/C18H25NO/c1-4-15-6-5-11-18(12-15,13-19)17(3,20)16-9-7-14(2)8-10-16/h7-10,15,20H,4-6,11-12H2,1-3H3
InChIKeyOMOOMCUWZYWCBX-UHFFFAOYSA-N
MW271.40 g/mol
LogP4.31
Rot. Bonds3

About 3-ethyl-1-[1-hydroxy-1-(4-methylphenyl)ethyl]cyclohexane-1-carbonitrile

3-ethyl-1-[1-hydroxy-1-(4-methylphenyl)ethyl]cyclohexane-1-carbonitrile (PubChem CID 79130750) has the molecular formula C18H25NO and a molecular weight of 271.40 g/mol. Its IUPAC name is 3-ethyl-1-[1-hydroxy-1-(4-methylphenyl)ethyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-ethyl-1-[1-hydroxy-1-(4-methylphenyl)ethyl]cyclohexane-1-carbonitrile
PubChem CID79130750
Molecular FormulaC18H25NO
Molecular Weight271.40 g/mol
Exact Mass271.19
IUPAC Name3-ethyl-1-[1-hydroxy-1-(4-methylphenyl)ethyl]cyclohexane-1-carbonitrile
SMILESCCC1CCCC(C#N)(C(C)(O)c2ccc(C)cc2)C1
InChIInChI=1S/C18H25NO/c1-4-15-6-5-11-18(12-15,13-19)17(3,20)16-9-7-14(2)8-10-16/h7-10,15,20H,4-6,11-12H2,1-3H3
InChIKeyOMOOMCUWZYWCBX-UHFFFAOYSA-N
XLogP4.31
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[1-hydroxy-1-(4-methylphenyl)ethyl]cyclohexane-1-carbonitrile?
The IUPAC name of 3-ethyl-1-[1-hydroxy-1-(4-methylphenyl)ethyl]cyclohexane-1-carbonitrile (CID 79130750) is 3-ethyl-1-[1-hydroxy-1-(4-methylphenyl)ethyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 3-ethyl-1-[1-hydroxy-1-(4-methylphenyl)ethyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 3-ethyl-1-[1-hydroxy-1-(4-methylphenyl)ethyl]cyclohexane-1-carbonitrile is CCC1CCCC(C#N)(C(C)(O)c2ccc(C)cc2)C1.
What is the InChIKey of 3-ethyl-1-[1-hydroxy-1-(4-methylphenyl)ethyl]cyclohexane-1-carbonitrile?
The InChIKey is OMOOMCUWZYWCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO/c1-4-15-6-5-11-18(12-15,13-19)17(3,20)16-9-7-14(2)8-10-16/h7-10,15,20H,4-6,11-12H2,1-3H3.
What are the key properties of 3-ethyl-1-[1-hydroxy-1-(4-methylphenyl)ethyl]cyclohexane-1-carbonitrile?
3-ethyl-1-[1-hydroxy-1-(4-methylphenyl)ethyl]cyclohexane-1-carbonitrile has a molecular weight of 271.40 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[1-hydroxy-1-(4-methylphenyl)ethyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 79130750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).