6-(butylamino)-2-methyl-6-oxohex-2-enoic acid

C11H19NO3 — CID 57261639

IUPAC6-(butylamino)-2-methyl-6-oxohex-2-enoic acid
SMILESCCCCNC(=O)CCC=C(C)C(=O)O
InChIInChI=1S/C11H19NO3/c1-3-4-8-12-10(13)7-5-6-9(2)11(14)15/h6H,3-5,7-8H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyPJYIHZDAYWUCOG-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.71
Rot. Bonds7

About 6-(butylamino)-2-methyl-6-oxohex-2-enoic acid

6-(butylamino)-2-methyl-6-oxohex-2-enoic acid (PubChem CID 57261639) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 6-(butylamino)-2-methyl-6-oxohex-2-enoic acid.

Molecular Properties

Compound Name6-(butylamino)-2-methyl-6-oxohex-2-enoic acid
PubChem CID57261639
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name6-(butylamino)-2-methyl-6-oxohex-2-enoic acid
SMILESCCCCNC(=O)CCC=C(C)C(=O)O
InChIInChI=1S/C11H19NO3/c1-3-4-8-12-10(13)7-5-6-9(2)11(14)15/h6H,3-5,7-8H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyPJYIHZDAYWUCOG-UHFFFAOYSA-N
XLogP1.71
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.71
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-methyl-6-oxohex-2-enoic acid?
The IUPAC name of 6-(butylamino)-2-methyl-6-oxohex-2-enoic acid (CID 57261639) is 6-(butylamino)-2-methyl-6-oxohex-2-enoic acid.
What is the SMILES notation for 6-(butylamino)-2-methyl-6-oxohex-2-enoic acid?
The canonical SMILES for 6-(butylamino)-2-methyl-6-oxohex-2-enoic acid is CCCCNC(=O)CCC=C(C)C(=O)O.
What is the InChIKey of 6-(butylamino)-2-methyl-6-oxohex-2-enoic acid?
The InChIKey is PJYIHZDAYWUCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-3-4-8-12-10(13)7-5-6-9(2)11(14)15/h6H,3-5,7-8H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 6-(butylamino)-2-methyl-6-oxohex-2-enoic acid?
6-(butylamino)-2-methyl-6-oxohex-2-enoic acid has a molecular weight of 213.28 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(butylamino)-2-methyl-6-oxohex-2-enoic acid is sourced from PubChem (CID 57261639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).