(E,2E)-3-amino-2-propylidenehex-3-enoic acid;ethane

C15H33NO2 — CID 142060703

IUPAC(E,2E)-3-amino-2-propylidenehex-3-enoic acid;ethane
SMILESCC.CC.CC.CC/C=C(N)\C(=C/CC)C(=O)O
InChIInChI=1S/C9H15NO2.3C2H6/c1-3-5-7(9(11)12)8(10)6-4-2;3*1-2/h5-6H,3-4,10H2,1-2H3,(H,11,12);3*1-2H3/b7-5+,8-6+;;;
InChIKeyHYDQTZLIMZOBKB-NCPYYESGSA-N
MW259.43 g/mol
LogP4.74
Rot. Bonds4

About (E,2E)-3-amino-2-propylidenehex-3-enoic acid;ethane

(E,2E)-3-amino-2-propylidenehex-3-enoic acid;ethane (PubChem CID 142060703) has the molecular formula C15H33NO2 and a molecular weight of 259.43 g/mol. Its IUPAC name is (E,2E)-3-amino-2-propylidenehex-3-enoic acid;ethane.

Molecular Properties

Compound Name(E,2E)-3-amino-2-propylidenehex-3-enoic acid;ethane
PubChem CID142060703
Molecular FormulaC15H33NO2
Molecular Weight259.43 g/mol
Exact Mass259.25
IUPAC Name(E,2E)-3-amino-2-propylidenehex-3-enoic acid;ethane
SMILESCC.CC.CC.CC/C=C(N)\C(=C/CC)C(=O)O
InChIInChI=1S/C9H15NO2.3C2H6/c1-3-5-7(9(11)12)8(10)6-4-2;3*1-2/h5-6H,3-4,10H2,1-2H3,(H,11,12);3*1-2H3/b7-5+,8-6+;;;
InChIKeyHYDQTZLIMZOBKB-NCPYYESGSA-N
XLogP4.74
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.43
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E,2E)-3-amino-2-propylidenehex-3-enoic acid;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E,2E)-3-amino-2-propylidenehex-3-enoic acid;ethane?
The IUPAC name of (E,2E)-3-amino-2-propylidenehex-3-enoic acid;ethane (CID 142060703) is (E,2E)-3-amino-2-propylidenehex-3-enoic acid;ethane.
What is the SMILES notation for (E,2E)-3-amino-2-propylidenehex-3-enoic acid;ethane?
The canonical SMILES for (E,2E)-3-amino-2-propylidenehex-3-enoic acid;ethane is CC.CC.CC.CC/C=C(N)\C(=C/CC)C(=O)O.
What is the InChIKey of (E,2E)-3-amino-2-propylidenehex-3-enoic acid;ethane?
The InChIKey is HYDQTZLIMZOBKB-NCPYYESGSA-N. The full InChI is InChI=1S/C9H15NO2.3C2H6/c1-3-5-7(9(11)12)8(10)6-4-2;3*1-2/h5-6H,3-4,10H2,1-2H3,(H,11,12);3*1-2H3/b7-5+,8-6+;;;.
What are the key properties of (E,2E)-3-amino-2-propylidenehex-3-enoic acid;ethane?
(E,2E)-3-amino-2-propylidenehex-3-enoic acid;ethane has a molecular weight of 259.43 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2E)-3-amino-2-propylidenehex-3-enoic acid;ethane is sourced from PubChem (CID 142060703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).