2-(4-tert-butylcyclohexylidene)-3-oxopropanenitrile

C13H19NO — CID 11009069

IUPAC2-(4-tert-butylcyclohexylidene)-3-oxopropanenitrile
SMILESCC(C)(C)C1CCC(=C(C#N)C=O)CC1
InChIInChI=1S/C13H19NO/c1-13(2,3)12-6-4-10(5-7-12)11(8-14)9-15/h9,12H,4-7H2,1-3H3/b11-10-
InChIKeyKWIPWRPLGWNTRE-KHPPLWFESA-N
MW205.30 g/mol
LogP3.24
Rot. Bonds1

About 2-(4-tert-butylcyclohexylidene)-3-oxopropanenitrile

2-(4-tert-butylcyclohexylidene)-3-oxopropanenitrile (PubChem CID 11009069) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 2-(4-tert-butylcyclohexylidene)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(4-tert-butylcyclohexylidene)-3-oxopropanenitrile
PubChem CID11009069
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name2-(4-tert-butylcyclohexylidene)-3-oxopropanenitrile
SMILESCC(C)(C)C1CCC(=C(C#N)C=O)CC1
InChIInChI=1S/C13H19NO/c1-13(2,3)12-6-4-10(5-7-12)11(8-14)9-15/h9,12H,4-7H2,1-3H3/b11-10-
InChIKeyKWIPWRPLGWNTRE-KHPPLWFESA-N
XLogP3.24
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylcyclohexylidene)-3-oxopropanenitrile?
The IUPAC name of 2-(4-tert-butylcyclohexylidene)-3-oxopropanenitrile (CID 11009069) is 2-(4-tert-butylcyclohexylidene)-3-oxopropanenitrile.
What is the SMILES notation for 2-(4-tert-butylcyclohexylidene)-3-oxopropanenitrile?
The canonical SMILES for 2-(4-tert-butylcyclohexylidene)-3-oxopropanenitrile is CC(C)(C)C1CCC(=C(C#N)C=O)CC1.
What is the InChIKey of 2-(4-tert-butylcyclohexylidene)-3-oxopropanenitrile?
The InChIKey is KWIPWRPLGWNTRE-KHPPLWFESA-N. The full InChI is InChI=1S/C13H19NO/c1-13(2,3)12-6-4-10(5-7-12)11(8-14)9-15/h9,12H,4-7H2,1-3H3/b11-10-.
What are the key properties of 2-(4-tert-butylcyclohexylidene)-3-oxopropanenitrile?
2-(4-tert-butylcyclohexylidene)-3-oxopropanenitrile has a molecular weight of 205.30 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylcyclohexylidene)-3-oxopropanenitrile is sourced from PubChem (CID 11009069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).