(E)-2-methyl-6-(methylamino)hex-2-enoic acid

C8H15NO2 — CID 87135675

IUPAC(E)-2-methyl-6-(methylamino)hex-2-enoic acid
SMILESCNCCC/C=C(\C)C(=O)O
InChIInChI=1S/C8H15NO2/c1-7(8(10)11)5-3-4-6-9-2/h5,9H,3-4,6H2,1-2H3,(H,10,11)/b7-5+
InChIKeyLWCSIYYDBFLPTB-FNORWQNLSA-N
MW157.21 g/mol
LogP1.02
Rot. Bonds5

About (E)-2-methyl-6-(methylamino)hex-2-enoic acid

(E)-2-methyl-6-(methylamino)hex-2-enoic acid (PubChem CID 87135675) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is (E)-2-methyl-6-(methylamino)hex-2-enoic acid.

Molecular Properties

Compound Name(E)-2-methyl-6-(methylamino)hex-2-enoic acid
PubChem CID87135675
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name(E)-2-methyl-6-(methylamino)hex-2-enoic acid
SMILESCNCCC/C=C(\C)C(=O)O
InChIInChI=1S/C8H15NO2/c1-7(8(10)11)5-3-4-6-9-2/h5,9H,3-4,6H2,1-2H3,(H,10,11)/b7-5+
InChIKeyLWCSIYYDBFLPTB-FNORWQNLSA-N
XLogP1.02
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 51.02
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 (E)-2-methyl-6-(methylamino)hex-2-enoic acid?
The IUPAC name of (E)-2-methyl-6-(methylamino)hex-2-enoic acid (CID 87135675) is (E)-2-methyl-6-(methylamino)hex-2-enoic acid.
What is the SMILES notation for (E)-2-methyl-6-(methylamino)hex-2-enoic acid?
The canonical SMILES for (E)-2-methyl-6-(methylamino)hex-2-enoic acid is CNCCC/C=C(\C)C(=O)O.
What is the InChIKey of (E)-2-methyl-6-(methylamino)hex-2-enoic acid?
The InChIKey is LWCSIYYDBFLPTB-FNORWQNLSA-N. The full InChI is InChI=1S/C8H15NO2/c1-7(8(10)11)5-3-4-6-9-2/h5,9H,3-4,6H2,1-2H3,(H,10,11)/b7-5+.
What are the key properties of (E)-2-methyl-6-(methylamino)hex-2-enoic acid?
(E)-2-methyl-6-(methylamino)hex-2-enoic acid has a molecular weight of 157.21 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-6-(methylamino)hex-2-enoic acid is sourced from PubChem (CID 87135675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).