6-[(4-methyl-2-methylidene-5-oxopentyl)amino]hexanoic acid

C13H23NO3 — CID 88766285

IUPAC6-[(4-methyl-2-methylidene-5-oxopentyl)amino]hexanoic acid
SMILESC=C(CNCCCCCC(=O)O)CC(C)C=O
InChIInChI=1S/C13H23NO3/c1-11(8-12(2)10-15)9-14-7-5-3-4-6-13(16)17/h10,12,14H,1,3-9H2,2H3,(H,16,17)
InChIKeyYMMHVBJQTXGENB-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.00
Rot. Bonds11

About 6-[(4-methyl-2-methylidene-5-oxopentyl)amino]hexanoic acid

6-[(4-methyl-2-methylidene-5-oxopentyl)amino]hexanoic acid (PubChem CID 88766285) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 6-[(4-methyl-2-methylidene-5-oxopentyl)amino]hexanoic acid.

Molecular Properties

Compound Name6-[(4-methyl-2-methylidene-5-oxopentyl)amino]hexanoic acid
PubChem CID88766285
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name6-[(4-methyl-2-methylidene-5-oxopentyl)amino]hexanoic acid
SMILESC=C(CNCCCCCC(=O)O)CC(C)C=O
InChIInChI=1S/C13H23NO3/c1-11(8-12(2)10-15)9-14-7-5-3-4-6-13(16)17/h10,12,14H,1,3-9H2,2H3,(H,16,17)
InChIKeyYMMHVBJQTXGENB-UHFFFAOYSA-N
XLogP2.00
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-methyl-2-methylidene-5-oxopentyl)amino]hexanoic acid?
The IUPAC name of 6-[(4-methyl-2-methylidene-5-oxopentyl)amino]hexanoic acid (CID 88766285) is 6-[(4-methyl-2-methylidene-5-oxopentyl)amino]hexanoic acid.
What is the SMILES notation for 6-[(4-methyl-2-methylidene-5-oxopentyl)amino]hexanoic acid?
The canonical SMILES for 6-[(4-methyl-2-methylidene-5-oxopentyl)amino]hexanoic acid is C=C(CNCCCCCC(=O)O)CC(C)C=O.
What is the InChIKey of 6-[(4-methyl-2-methylidene-5-oxopentyl)amino]hexanoic acid?
The InChIKey is YMMHVBJQTXGENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-11(8-12(2)10-15)9-14-7-5-3-4-6-13(16)17/h10,12,14H,1,3-9H2,2H3,(H,16,17).
What are the key properties of 6-[(4-methyl-2-methylidene-5-oxopentyl)amino]hexanoic acid?
6-[(4-methyl-2-methylidene-5-oxopentyl)amino]hexanoic acid has a molecular weight of 241.33 g/mol, XLogP of 2.00, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methyl-2-methylidene-5-oxopentyl)amino]hexanoic acid is sourced from PubChem (CID 88766285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).