4-(but-2-ynoylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid

C14H21NO3 — CID 107987004

IUPAC4-(but-2-ynoylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid
SMILESCC#CC(=O)NC1CCC(C(=O)O)C(C)(C)C1C
InChIInChI=1S/C14H21NO3/c1-5-6-12(16)15-11-8-7-10(13(17)18)14(3,4)9(11)2/h9-11H,7-8H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyPNGRIPXKCVBTOQ-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.65
Rot. Bonds2

About 4-(but-2-ynoylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid

4-(but-2-ynoylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid (PubChem CID 107987004) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-(but-2-ynoylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(but-2-ynoylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid
PubChem CID107987004
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name4-(but-2-ynoylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid
SMILESCC#CC(=O)NC1CCC(C(=O)O)C(C)(C)C1C
InChIInChI=1S/C14H21NO3/c1-5-6-12(16)15-11-8-7-10(13(17)18)14(3,4)9(11)2/h9-11H,7-8H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyPNGRIPXKCVBTOQ-UHFFFAOYSA-N
XLogP1.65
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(but-2-ynoylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-(but-2-ynoylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid (CID 107987004) is 4-(but-2-ynoylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(but-2-ynoylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(but-2-ynoylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid is CC#CC(=O)NC1CCC(C(=O)O)C(C)(C)C1C.
What is the InChIKey of 4-(but-2-ynoylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid?
The InChIKey is PNGRIPXKCVBTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-5-6-12(16)15-11-8-7-10(13(17)18)14(3,4)9(11)2/h9-11H,7-8H2,1-4H3,(H,15,16)(H,17,18).
What are the key properties of 4-(but-2-ynoylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid?
4-(but-2-ynoylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid has a molecular weight of 251.33 g/mol, XLogP of 1.65, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(but-2-ynoylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 107987004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).