4-methyl-6-(pent-4-enylamino)hexanoic acid

C12H23NO2 — CID 65287314

IUPAC4-methyl-6-(pent-4-enylamino)hexanoic acid
SMILESC=CCCCNCCC(C)CCC(=O)O
InChIInChI=1S/C12H23NO2/c1-3-4-5-9-13-10-8-11(2)6-7-12(14)15/h3,11,13H,1,4-10H2,2H3,(H,14,15)
InChIKeyCJZXMCGZKOZEMJ-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.43
Rot. Bonds10

About 4-methyl-6-(pent-4-enylamino)hexanoic acid

4-methyl-6-(pent-4-enylamino)hexanoic acid (PubChem CID 65287314) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 4-methyl-6-(pent-4-enylamino)hexanoic acid.

Molecular Properties

Compound Name4-methyl-6-(pent-4-enylamino)hexanoic acid
PubChem CID65287314
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name4-methyl-6-(pent-4-enylamino)hexanoic acid
SMILESC=CCCCNCCC(C)CCC(=O)O
InChIInChI=1S/C12H23NO2/c1-3-4-5-9-13-10-8-11(2)6-7-12(14)15/h3,11,13H,1,4-10H2,2H3,(H,14,15)
InChIKeyCJZXMCGZKOZEMJ-UHFFFAOYSA-N
XLogP2.43
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 4-methyl-6-(pent-4-enylamino)hexanoic acid?
The IUPAC name of 4-methyl-6-(pent-4-enylamino)hexanoic acid (CID 65287314) is 4-methyl-6-(pent-4-enylamino)hexanoic acid.
What is the SMILES notation for 4-methyl-6-(pent-4-enylamino)hexanoic acid?
The canonical SMILES for 4-methyl-6-(pent-4-enylamino)hexanoic acid is C=CCCCNCCC(C)CCC(=O)O.
What is the InChIKey of 4-methyl-6-(pent-4-enylamino)hexanoic acid?
The InChIKey is CJZXMCGZKOZEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-3-4-5-9-13-10-8-11(2)6-7-12(14)15/h3,11,13H,1,4-10H2,2H3,(H,14,15).
What are the key properties of 4-methyl-6-(pent-4-enylamino)hexanoic acid?
4-methyl-6-(pent-4-enylamino)hexanoic acid has a molecular weight of 213.32 g/mol, XLogP of 2.43, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-(pent-4-enylamino)hexanoic acid is sourced from PubChem (CID 65287314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).