2-[[(2E,6E)-2-methylicosa-2,6-dienoyl]amino]ethyl acetate

C25H45NO3 — CID 10454085

IUPAC2-[[(2E,6E)-2-methylicosa-2,6-dienoyl]amino]ethyl acetate
SMILESCCCCCCCCCCCCC/C=C/CC/C=C(\C)C(=O)NCCOC(C)=O
InChIInChI=1S/C25H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(2)25(28)26-21-22-29-24(3)27/h16-17,20H,4-15,18-19,21-22H2,1-3H3,(H,26,28)/b17-16+,23-20+
InChIKeyQXKJTHBWYQHGEY-UEAIFQQQSA-N
MW407.64 g/mol
LogP6.65
Rot. Bonds19

About 2-[[(2E,6E)-2-methylicosa-2,6-dienoyl]amino]ethyl acetate

2-[[(2E,6E)-2-methylicosa-2,6-dienoyl]amino]ethyl acetate (PubChem CID 10454085) has the molecular formula C25H45NO3 and a molecular weight of 407.64 g/mol. Its IUPAC name is 2-[[(2E,6E)-2-methylicosa-2,6-dienoyl]amino]ethyl acetate.

Molecular Properties

Compound Name2-[[(2E,6E)-2-methylicosa-2,6-dienoyl]amino]ethyl acetate
PubChem CID10454085
Molecular FormulaC25H45NO3
Molecular Weight407.64 g/mol
Exact Mass407.34
IUPAC Name2-[[(2E,6E)-2-methylicosa-2,6-dienoyl]amino]ethyl acetate
SMILESCCCCCCCCCCCCC/C=C/CC/C=C(\C)C(=O)NCCOC(C)=O
InChIInChI=1S/C25H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(2)25(28)26-21-22-29-24(3)27/h16-17,20H,4-15,18-19,21-22H2,1-3H3,(H,26,28)/b17-16+,23-20+
InChIKeyQXKJTHBWYQHGEY-UEAIFQQQSA-N
XLogP6.65
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.64
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[(2E,6E)-2-methylicosa-2,6-dienoyl]amino]ethyl acetate 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 2-[[(2E,6E)-2-methylicosa-2,6-dienoyl]amino]ethyl acetate?
The IUPAC name of 2-[[(2E,6E)-2-methylicosa-2,6-dienoyl]amino]ethyl acetate (CID 10454085) is 2-[[(2E,6E)-2-methylicosa-2,6-dienoyl]amino]ethyl acetate.
What is the SMILES notation for 2-[[(2E,6E)-2-methylicosa-2,6-dienoyl]amino]ethyl acetate?
The canonical SMILES for 2-[[(2E,6E)-2-methylicosa-2,6-dienoyl]amino]ethyl acetate is CCCCCCCCCCCCC/C=C/CC/C=C(\C)C(=O)NCCOC(C)=O.
What is the InChIKey of 2-[[(2E,6E)-2-methylicosa-2,6-dienoyl]amino]ethyl acetate?
The InChIKey is QXKJTHBWYQHGEY-UEAIFQQQSA-N. The full InChI is InChI=1S/C25H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(2)25(28)26-21-22-29-24(3)27/h16-17,20H,4-15,18-19,21-22H2,1-3H3,(H,26,28)/b17-16+,23-20+.
What are the key properties of 2-[[(2E,6E)-2-methylicosa-2,6-dienoyl]amino]ethyl acetate?
2-[[(2E,6E)-2-methylicosa-2,6-dienoyl]amino]ethyl acetate has a molecular weight of 407.64 g/mol, XLogP of 6.65, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2E,6E)-2-methylicosa-2,6-dienoyl]amino]ethyl acetate is sourced from PubChem (CID 10454085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).