6-(butylamino)-2,3-dimethylhex-2-enoic acid

C12H23NO2 — CID 154501128

IUPAC6-(butylamino)-2,3-dimethylhex-2-enoic acid
SMILESCCCCNCCCC(C)=C(C)C(=O)O
InChIInChI=1S/C12H23NO2/c1-4-5-8-13-9-6-7-10(2)11(3)12(14)15/h13H,4-9H2,1-3H3,(H,14,15)
InChIKeyNCGHKLQBKGUJEU-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.58
Rot. Bonds8

About 6-(butylamino)-2,3-dimethylhex-2-enoic acid

6-(butylamino)-2,3-dimethylhex-2-enoic acid (PubChem CID 154501128) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 6-(butylamino)-2,3-dimethylhex-2-enoic acid.

Molecular Properties

Compound Name6-(butylamino)-2,3-dimethylhex-2-enoic acid
PubChem CID154501128
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name6-(butylamino)-2,3-dimethylhex-2-enoic acid
SMILESCCCCNCCCC(C)=C(C)C(=O)O
InChIInChI=1S/C12H23NO2/c1-4-5-8-13-9-6-7-10(2)11(3)12(14)15/h13H,4-9H2,1-3H3,(H,14,15)
InChIKeyNCGHKLQBKGUJEU-UHFFFAOYSA-N
XLogP2.58
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(butylamino)-2,3-dimethylhex-2-enoic acid?
The IUPAC name of 6-(butylamino)-2,3-dimethylhex-2-enoic acid (CID 154501128) is 6-(butylamino)-2,3-dimethylhex-2-enoic acid.
What is the SMILES notation for 6-(butylamino)-2,3-dimethylhex-2-enoic acid?
The canonical SMILES for 6-(butylamino)-2,3-dimethylhex-2-enoic acid is CCCCNCCCC(C)=C(C)C(=O)O.
What is the InChIKey of 6-(butylamino)-2,3-dimethylhex-2-enoic acid?
The InChIKey is NCGHKLQBKGUJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-4-5-8-13-9-6-7-10(2)11(3)12(14)15/h13H,4-9H2,1-3H3,(H,14,15).
What are the key properties of 6-(butylamino)-2,3-dimethylhex-2-enoic acid?
6-(butylamino)-2,3-dimethylhex-2-enoic acid has a molecular weight of 213.32 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(butylamino)-2,3-dimethylhex-2-enoic acid is sourced from PubChem (CID 154501128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).