3-(dicyclohexylamino)-4-hydroxy-4-methylpent-2-enenitrile

C18H30N2O — CID 23732530

IUPAC3-(dicyclohexylamino)-4-hydroxy-4-methylpent-2-enenitrile
SMILESCC(C)(O)C(=CC#N)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C18H30N2O/c1-18(2,21)17(13-14-19)20(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h13,15-16,21H,3-12H2,1-2H3
InChIKeyZNYNIKXIJLLZTM-UHFFFAOYSA-N
MW290.45 g/mol
LogP4.13
Rot. Bonds4

About 3-(dicyclohexylamino)-4-hydroxy-4-methylpent-2-enenitrile

3-(dicyclohexylamino)-4-hydroxy-4-methylpent-2-enenitrile (PubChem CID 23732530) has the molecular formula C18H30N2O and a molecular weight of 290.45 g/mol. Its IUPAC name is 3-(dicyclohexylamino)-4-hydroxy-4-methylpent-2-enenitrile.

Molecular Properties

Compound Name3-(dicyclohexylamino)-4-hydroxy-4-methylpent-2-enenitrile
PubChem CID23732530
Molecular FormulaC18H30N2O
Molecular Weight290.45 g/mol
Exact Mass290.24
IUPAC Name3-(dicyclohexylamino)-4-hydroxy-4-methylpent-2-enenitrile
SMILESCC(C)(O)C(=CC#N)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C18H30N2O/c1-18(2,21)17(13-14-19)20(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h13,15-16,21H,3-12H2,1-2H3
InChIKeyZNYNIKXIJLLZTM-UHFFFAOYSA-N
XLogP4.13
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(dicyclohexylamino)-4-hydroxy-4-methylpent-2-enenitrile?
The IUPAC name of 3-(dicyclohexylamino)-4-hydroxy-4-methylpent-2-enenitrile (CID 23732530) is 3-(dicyclohexylamino)-4-hydroxy-4-methylpent-2-enenitrile.
What is the SMILES notation for 3-(dicyclohexylamino)-4-hydroxy-4-methylpent-2-enenitrile?
The canonical SMILES for 3-(dicyclohexylamino)-4-hydroxy-4-methylpent-2-enenitrile is CC(C)(O)C(=CC#N)N(C1CCCCC1)C1CCCCC1.
What is the InChIKey of 3-(dicyclohexylamino)-4-hydroxy-4-methylpent-2-enenitrile?
The InChIKey is ZNYNIKXIJLLZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O/c1-18(2,21)17(13-14-19)20(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h13,15-16,21H,3-12H2,1-2H3.
What are the key properties of 3-(dicyclohexylamino)-4-hydroxy-4-methylpent-2-enenitrile?
3-(dicyclohexylamino)-4-hydroxy-4-methylpent-2-enenitrile has a molecular weight of 290.45 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dicyclohexylamino)-4-hydroxy-4-methylpent-2-enenitrile is sourced from PubChem (CID 23732530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).