(E)-4-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]but-2-enoic acid

C15H23NO2 — CID 19917019

IUPAC(E)-4-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]but-2-enoic acid
SMILESCCN(C/C=C/C#CC(C)(C)C)C/C=C/C(=O)O
InChIInChI=1S/C15H23NO2/c1-5-16(13-9-10-14(17)18)12-8-6-7-11-15(2,3)4/h6,8-10H,5,12-13H2,1-4H3,(H,17,18)/b8-6+,10-9+
InChIKeyBFDHGWXMVUPOEG-QGHYKFKQSA-N
MW249.35 g/mol
LogP2.55
Rot. Bonds6

About (E)-4-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]but-2-enoic acid

(E)-4-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]but-2-enoic acid (PubChem CID 19917019) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is (E)-4-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]but-2-enoic acid
PubChem CID19917019
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name(E)-4-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]but-2-enoic acid
SMILESCCN(C/C=C/C#CC(C)(C)C)C/C=C/C(=O)O
InChIInChI=1S/C15H23NO2/c1-5-16(13-9-10-14(17)18)12-8-6-7-11-15(2,3)4/h6,8-10H,5,12-13H2,1-4H3,(H,17,18)/b8-6+,10-9+
InChIKeyBFDHGWXMVUPOEG-QGHYKFKQSA-N
XLogP2.55
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-4-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]but-2-enoic acid 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)-4-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]but-2-enoic acid?
The IUPAC name of (E)-4-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]but-2-enoic acid (CID 19917019) is (E)-4-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]but-2-enoic acid?
The canonical SMILES for (E)-4-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]but-2-enoic acid is CCN(C/C=C/C#CC(C)(C)C)C/C=C/C(=O)O.
What is the InChIKey of (E)-4-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]but-2-enoic acid?
The InChIKey is BFDHGWXMVUPOEG-QGHYKFKQSA-N. The full InChI is InChI=1S/C15H23NO2/c1-5-16(13-9-10-14(17)18)12-8-6-7-11-15(2,3)4/h6,8-10H,5,12-13H2,1-4H3,(H,17,18)/b8-6+,10-9+.
What are the key properties of (E)-4-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]but-2-enoic acid?
(E)-4-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]but-2-enoic acid has a molecular weight of 249.35 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]but-2-enoic acid is sourced from PubChem (CID 19917019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).