2-(cyclohex-2-en-1-ylamino)-4-methylpentanoic acid

C12H21NO2 — CID 23297600

IUPAC2-(cyclohex-2-en-1-ylamino)-4-methylpentanoic acid
SMILESCC(C)CC(NC1C=CCCC1)C(=O)O
InChIInChI=1S/C12H21NO2/c1-9(2)8-11(12(14)15)13-10-6-4-3-5-7-10/h4,6,9-11,13H,3,5,7-8H2,1-2H3,(H,14,15)
InChIKeyJMYFFTBYEMYDFT-UHFFFAOYSA-N
MW211.31 g/mol
LogP2.18
Rot. Bonds5

About 2-(cyclohex-2-en-1-ylamino)-4-methylpentanoic acid

2-(cyclohex-2-en-1-ylamino)-4-methylpentanoic acid (PubChem CID 23297600) has the molecular formula C12H21NO2 and a molecular weight of 211.31 g/mol. Its IUPAC name is 2-(cyclohex-2-en-1-ylamino)-4-methylpentanoic acid.

Molecular Properties

Compound Name2-(cyclohex-2-en-1-ylamino)-4-methylpentanoic acid
PubChem CID23297600
Molecular FormulaC12H21NO2
Molecular Weight211.31 g/mol
Exact Mass211.16
IUPAC Name2-(cyclohex-2-en-1-ylamino)-4-methylpentanoic acid
SMILESCC(C)CC(NC1C=CCCC1)C(=O)O
InChIInChI=1S/C12H21NO2/c1-9(2)8-11(12(14)15)13-10-6-4-3-5-7-10/h4,6,9-11,13H,3,5,7-8H2,1-2H3,(H,14,15)
InChIKeyJMYFFTBYEMYDFT-UHFFFAOYSA-N
XLogP2.18
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohex-2-en-1-ylamino)-4-methylpentanoic acid?
The IUPAC name of 2-(cyclohex-2-en-1-ylamino)-4-methylpentanoic acid (CID 23297600) is 2-(cyclohex-2-en-1-ylamino)-4-methylpentanoic acid.
What is the SMILES notation for 2-(cyclohex-2-en-1-ylamino)-4-methylpentanoic acid?
The canonical SMILES for 2-(cyclohex-2-en-1-ylamino)-4-methylpentanoic acid is CC(C)CC(NC1C=CCCC1)C(=O)O.
What is the InChIKey of 2-(cyclohex-2-en-1-ylamino)-4-methylpentanoic acid?
The InChIKey is JMYFFTBYEMYDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-9(2)8-11(12(14)15)13-10-6-4-3-5-7-10/h4,6,9-11,13H,3,5,7-8H2,1-2H3,(H,14,15).
What are the key properties of 2-(cyclohex-2-en-1-ylamino)-4-methylpentanoic acid?
2-(cyclohex-2-en-1-ylamino)-4-methylpentanoic acid has a molecular weight of 211.31 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohex-2-en-1-ylamino)-4-methylpentanoic acid is sourced from PubChem (CID 23297600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).