2-[cyclohex-2-en-1-yl(methyl)amino]-4-methylpentanoic acid

C13H23NO2 — CID 18380670

IUPAC2-[cyclohex-2-en-1-yl(methyl)amino]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)N(C)C1C=CCCC1
InChIInChI=1S/C13H23NO2/c1-10(2)9-12(13(15)16)14(3)11-7-5-4-6-8-11/h5,7,10-12H,4,6,8-9H2,1-3H3,(H,15,16)
InChIKeyPONMAANMESVXGA-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.53
Rot. Bonds5

About 2-[cyclohex-2-en-1-yl(methyl)amino]-4-methylpentanoic acid

2-[cyclohex-2-en-1-yl(methyl)amino]-4-methylpentanoic acid (PubChem CID 18380670) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 2-[cyclohex-2-en-1-yl(methyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[cyclohex-2-en-1-yl(methyl)amino]-4-methylpentanoic acid
PubChem CID18380670
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name2-[cyclohex-2-en-1-yl(methyl)amino]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)N(C)C1C=CCCC1
InChIInChI=1S/C13H23NO2/c1-10(2)9-12(13(15)16)14(3)11-7-5-4-6-8-11/h5,7,10-12H,4,6,8-9H2,1-3H3,(H,15,16)
InChIKeyPONMAANMESVXGA-UHFFFAOYSA-N
XLogP2.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.53
H-Bond Donors ≤ 51
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-yl(methyl)amino]-4-methylpentanoic acid?
The IUPAC name of 2-[cyclohex-2-en-1-yl(methyl)amino]-4-methylpentanoic acid (CID 18380670) is 2-[cyclohex-2-en-1-yl(methyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[cyclohex-2-en-1-yl(methyl)amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[cyclohex-2-en-1-yl(methyl)amino]-4-methylpentanoic acid is CC(C)CC(C(=O)O)N(C)C1C=CCCC1.
What is the InChIKey of 2-[cyclohex-2-en-1-yl(methyl)amino]-4-methylpentanoic acid?
The InChIKey is PONMAANMESVXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-10(2)9-12(13(15)16)14(3)11-7-5-4-6-8-11/h5,7,10-12H,4,6,8-9H2,1-3H3,(H,15,16).
What are the key properties of 2-[cyclohex-2-en-1-yl(methyl)amino]-4-methylpentanoic acid?
2-[cyclohex-2-en-1-yl(methyl)amino]-4-methylpentanoic acid has a molecular weight of 225.33 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohex-2-en-1-yl(methyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 18380670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).