4-methyl-6-(3-methylbut-3-enylamino)hexanoic acid

C12H23NO2 — CID 114473193

IUPAC4-methyl-6-(3-methylbut-3-enylamino)hexanoic acid
SMILESC=C(C)CCNCCC(C)CCC(=O)O
InChIInChI=1S/C12H23NO2/c1-10(2)6-8-13-9-7-11(3)4-5-12(14)15/h11,13H,1,4-9H2,2-3H3,(H,14,15)
InChIKeyAVEWHDNUYKHCFV-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.43
Rot. Bonds9

About 4-methyl-6-(3-methylbut-3-enylamino)hexanoic acid

4-methyl-6-(3-methylbut-3-enylamino)hexanoic acid (PubChem CID 114473193) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 4-methyl-6-(3-methylbut-3-enylamino)hexanoic acid.

Molecular Properties

Compound Name4-methyl-6-(3-methylbut-3-enylamino)hexanoic acid
PubChem CID114473193
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name4-methyl-6-(3-methylbut-3-enylamino)hexanoic acid
SMILESC=C(C)CCNCCC(C)CCC(=O)O
InChIInChI=1S/C12H23NO2/c1-10(2)6-8-13-9-7-11(3)4-5-12(14)15/h11,13H,1,4-9H2,2-3H3,(H,14,15)
InChIKeyAVEWHDNUYKHCFV-UHFFFAOYSA-N
XLogP2.43
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
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-(3-methylbut-3-enylamino)hexanoic acid?
The IUPAC name of 4-methyl-6-(3-methylbut-3-enylamino)hexanoic acid (CID 114473193) is 4-methyl-6-(3-methylbut-3-enylamino)hexanoic acid.
What is the SMILES notation for 4-methyl-6-(3-methylbut-3-enylamino)hexanoic acid?
The canonical SMILES for 4-methyl-6-(3-methylbut-3-enylamino)hexanoic acid is C=C(C)CCNCCC(C)CCC(=O)O.
What is the InChIKey of 4-methyl-6-(3-methylbut-3-enylamino)hexanoic acid?
The InChIKey is AVEWHDNUYKHCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-10(2)6-8-13-9-7-11(3)4-5-12(14)15/h11,13H,1,4-9H2,2-3H3,(H,14,15).
What are the key properties of 4-methyl-6-(3-methylbut-3-enylamino)hexanoic acid?
4-methyl-6-(3-methylbut-3-enylamino)hexanoic acid has a molecular weight of 213.32 g/mol, XLogP of 2.43, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-(3-methylbut-3-enylamino)hexanoic acid is sourced from PubChem (CID 114473193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).