[(2E,4Z,8E)-10-(2-methylpropylamino)-10-oxodeca-2,4,8-trienyl] 3-methylbutanoate

C19H31NO3 — CID 5372614

IUPAC[(2E,4Z,8E)-10-(2-methylpropylamino)-10-oxodeca-2,4,8-trienyl] 3-methylbutanoate
SMILESCC(C)CNC(=O)/C=C/CC/C=C\C=C\COC(=O)CC(C)C
InChIInChI=1S/C19H31NO3/c1-16(2)14-19(22)23-13-11-9-7-5-6-8-10-12-18(21)20-15-17(3)4/h5,7,9-12,16-17H,6,8,13-15H2,1-4H3,(H,20,21)/b7-5-,11-9+,12-10+
InChIKeyKQNWUWPQQLFYFQ-CJKQPOKFSA-N
MW321.46 g/mol
LogP3.80
Rot. Bonds11

About [(2E,4Z,8E)-10-(2-methylpropylamino)-10-oxodeca-2,4,8-trienyl] 3-methylbutanoate

[(2E,4Z,8E)-10-(2-methylpropylamino)-10-oxodeca-2,4,8-trienyl] 3-methylbutanoate (PubChem CID 5372614) has the molecular formula C19H31NO3 and a molecular weight of 321.46 g/mol. Its IUPAC name is [(2E,4Z,8E)-10-(2-methylpropylamino)-10-oxodeca-2,4,8-trienyl] 3-methylbutanoate.

Molecular Properties

Compound Name[(2E,4Z,8E)-10-(2-methylpropylamino)-10-oxodeca-2,4,8-trienyl] 3-methylbutanoate
PubChem CID5372614
Molecular FormulaC19H31NO3
Molecular Weight321.46 g/mol
Exact Mass321.23
IUPAC Name[(2E,4Z,8E)-10-(2-methylpropylamino)-10-oxodeca-2,4,8-trienyl] 3-methylbutanoate
SMILESCC(C)CNC(=O)/C=C/CC/C=C\C=C\COC(=O)CC(C)C
InChIInChI=1S/C19H31NO3/c1-16(2)14-19(22)23-13-11-9-7-5-6-8-10-12-18(21)20-15-17(3)4/h5,7,9-12,16-17H,6,8,13-15H2,1-4H3,(H,20,21)/b7-5-,11-9+,12-10+
InChIKeyKQNWUWPQQLFYFQ-CJKQPOKFSA-N
XLogP3.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2E,4Z,8E)-10-(2-methylpropylamino)-10-oxodeca-2,4,8-trienyl] 3-methylbutanoate 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 [(2E,4Z,8E)-10-(2-methylpropylamino)-10-oxodeca-2,4,8-trienyl] 3-methylbutanoate?
The IUPAC name of [(2E,4Z,8E)-10-(2-methylpropylamino)-10-oxodeca-2,4,8-trienyl] 3-methylbutanoate (CID 5372614) is [(2E,4Z,8E)-10-(2-methylpropylamino)-10-oxodeca-2,4,8-trienyl] 3-methylbutanoate.
What is the SMILES notation for [(2E,4Z,8E)-10-(2-methylpropylamino)-10-oxodeca-2,4,8-trienyl] 3-methylbutanoate?
The canonical SMILES for [(2E,4Z,8E)-10-(2-methylpropylamino)-10-oxodeca-2,4,8-trienyl] 3-methylbutanoate is CC(C)CNC(=O)/C=C/CC/C=C\C=C\COC(=O)CC(C)C.
What is the InChIKey of [(2E,4Z,8E)-10-(2-methylpropylamino)-10-oxodeca-2,4,8-trienyl] 3-methylbutanoate?
The InChIKey is KQNWUWPQQLFYFQ-CJKQPOKFSA-N. The full InChI is InChI=1S/C19H31NO3/c1-16(2)14-19(22)23-13-11-9-7-5-6-8-10-12-18(21)20-15-17(3)4/h5,7,9-12,16-17H,6,8,13-15H2,1-4H3,(H,20,21)/b7-5-,11-9+,12-10+.
What are the key properties of [(2E,4Z,8E)-10-(2-methylpropylamino)-10-oxodeca-2,4,8-trienyl] 3-methylbutanoate?
[(2E,4Z,8E)-10-(2-methylpropylamino)-10-oxodeca-2,4,8-trienyl] 3-methylbutanoate has a molecular weight of 321.46 g/mol, XLogP of 3.80, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4Z,8E)-10-(2-methylpropylamino)-10-oxodeca-2,4,8-trienyl] 3-methylbutanoate is sourced from PubChem (CID 5372614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).