4-tert-butyl-1-cyanocyclohexane-1-carboxylic acid

C12H19NO2 — CID 79131613

IUPAC4-tert-butyl-1-cyanocyclohexane-1-carboxylic acid
SMILESCC(C)(C)C1CCC(C#N)(C(=O)O)CC1
InChIInChI=1S/C12H19NO2/c1-11(2,3)9-4-6-12(8-13,7-5-9)10(14)15/h9H,4-7H2,1-3H3,(H,14,15)
InChIKeyMZHQTXKHFDBLBE-UHFFFAOYSA-N
MW209.29 g/mol
LogP2.82
Rot. Bonds1

About 4-tert-butyl-1-cyanocyclohexane-1-carboxylic acid

4-tert-butyl-1-cyanocyclohexane-1-carboxylic acid (PubChem CID 79131613) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 4-tert-butyl-1-cyanocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-1-cyanocyclohexane-1-carboxylic acid
PubChem CID79131613
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name4-tert-butyl-1-cyanocyclohexane-1-carboxylic acid
SMILESCC(C)(C)C1CCC(C#N)(C(=O)O)CC1
InChIInChI=1S/C12H19NO2/c1-11(2,3)9-4-6-12(8-13,7-5-9)10(14)15/h9H,4-7H2,1-3H3,(H,14,15)
InChIKeyMZHQTXKHFDBLBE-UHFFFAOYSA-N
XLogP2.82
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-cyanocyclohexane-1-carboxylic acid?
The IUPAC name of 4-tert-butyl-1-cyanocyclohexane-1-carboxylic acid (CID 79131613) is 4-tert-butyl-1-cyanocyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-1-cyanocyclohexane-1-carboxylic acid?
The canonical SMILES for 4-tert-butyl-1-cyanocyclohexane-1-carboxylic acid is CC(C)(C)C1CCC(C#N)(C(=O)O)CC1.
What is the InChIKey of 4-tert-butyl-1-cyanocyclohexane-1-carboxylic acid?
The InChIKey is MZHQTXKHFDBLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-11(2,3)9-4-6-12(8-13,7-5-9)10(14)15/h9H,4-7H2,1-3H3,(H,14,15).
What are the key properties of 4-tert-butyl-1-cyanocyclohexane-1-carboxylic acid?
4-tert-butyl-1-cyanocyclohexane-1-carboxylic acid has a molecular weight of 209.29 g/mol, XLogP of 2.82, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-cyanocyclohexane-1-carboxylic acid is sourced from PubChem (CID 79131613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).