4-ethyl-1-(4-hydroxy-2,6-dimethylheptan-4-yl)cyclohexane-1-carbonitrile

C18H33NO — CID 114867132

IUPAC4-ethyl-1-(4-hydroxy-2,6-dimethylheptan-4-yl)cyclohexane-1-carbonitrile
SMILESCCC1CCC(C#N)(C(O)(CC(C)C)CC(C)C)CC1
InChIInChI=1S/C18H33NO/c1-6-16-7-9-17(13-19,10-8-16)18(20,11-14(2)3)12-15(4)5/h14-16,20H,6-12H2,1-5H3
InChIKeyLUKOXDZVPQYCKH-UHFFFAOYSA-N
MW279.47 g/mol
LogP4.92
Rot. Bonds6

About 4-ethyl-1-(4-hydroxy-2,6-dimethylheptan-4-yl)cyclohexane-1-carbonitrile

4-ethyl-1-(4-hydroxy-2,6-dimethylheptan-4-yl)cyclohexane-1-carbonitrile (PubChem CID 114867132) has the molecular formula C18H33NO and a molecular weight of 279.47 g/mol. Its IUPAC name is 4-ethyl-1-(4-hydroxy-2,6-dimethylheptan-4-yl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-ethyl-1-(4-hydroxy-2,6-dimethylheptan-4-yl)cyclohexane-1-carbonitrile
PubChem CID114867132
Molecular FormulaC18H33NO
Molecular Weight279.47 g/mol
Exact Mass279.26
IUPAC Name4-ethyl-1-(4-hydroxy-2,6-dimethylheptan-4-yl)cyclohexane-1-carbonitrile
SMILESCCC1CCC(C#N)(C(O)(CC(C)C)CC(C)C)CC1
InChIInChI=1S/C18H33NO/c1-6-16-7-9-17(13-19,10-8-16)18(20,11-14(2)3)12-15(4)5/h14-16,20H,6-12H2,1-5H3
InChIKeyLUKOXDZVPQYCKH-UHFFFAOYSA-N
XLogP4.92
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.47
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-(4-hydroxy-2,6-dimethylheptan-4-yl)cyclohexane-1-carbonitrile?
The IUPAC name of 4-ethyl-1-(4-hydroxy-2,6-dimethylheptan-4-yl)cyclohexane-1-carbonitrile (CID 114867132) is 4-ethyl-1-(4-hydroxy-2,6-dimethylheptan-4-yl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-ethyl-1-(4-hydroxy-2,6-dimethylheptan-4-yl)cyclohexane-1-carbonitrile?
The canonical SMILES for 4-ethyl-1-(4-hydroxy-2,6-dimethylheptan-4-yl)cyclohexane-1-carbonitrile is CCC1CCC(C#N)(C(O)(CC(C)C)CC(C)C)CC1.
What is the InChIKey of 4-ethyl-1-(4-hydroxy-2,6-dimethylheptan-4-yl)cyclohexane-1-carbonitrile?
The InChIKey is LUKOXDZVPQYCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO/c1-6-16-7-9-17(13-19,10-8-16)18(20,11-14(2)3)12-15(4)5/h14-16,20H,6-12H2,1-5H3.
What are the key properties of 4-ethyl-1-(4-hydroxy-2,6-dimethylheptan-4-yl)cyclohexane-1-carbonitrile?
4-ethyl-1-(4-hydroxy-2,6-dimethylheptan-4-yl)cyclohexane-1-carbonitrile has a molecular weight of 279.47 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-(4-hydroxy-2,6-dimethylheptan-4-yl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 114867132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).