[(2E)-10-(2-methylpropylamino)-10-oxodeca-2,4,8-trienyl] 3-methylbut-2-enoate

C19H29NO3 — CID 172797361

IUPAC[(2E)-10-(2-methylpropylamino)-10-oxodeca-2,4,8-trienyl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OC/C=C/C=CCCC=CC(=O)NCC(C)C
InChIInChI=1S/C19H29NO3/c1-16(2)14-19(22)23-13-11-9-7-5-6-8-10-12-18(21)20-15-17(3)4/h5,7,9-12,14,17H,6,8,13,15H2,1-4H3,(H,20,21)/b7-5?,11-9+,12-10?
InChIKeyQJVAMYODPOYLQT-KHZPVUEQSA-N
MW319.45 g/mol
LogP3.72
Rot. Bonds10

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

[(2E)-10-(2-methylpropylamino)-10-oxodeca-2,4,8-trienyl] 3-methylbut-2-enoate (PubChem CID 172797361) has the molecular formula C19H29NO3 and a molecular weight of 319.45 g/mol. Its IUPAC name is [(2E)-10-(2-methylpropylamino)-10-oxodeca-2,4,8-trienyl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[(2E)-10-(2-methylpropylamino)-10-oxodeca-2,4,8-trienyl] 3-methylbut-2-enoate
PubChem CID172797361
Molecular FormulaC19H29NO3
Molecular Weight319.45 g/mol
Exact Mass319.21
IUPAC Name[(2E)-10-(2-methylpropylamino)-10-oxodeca-2,4,8-trienyl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OC/C=C/C=CCCC=CC(=O)NCC(C)C
InChIInChI=1S/C19H29NO3/c1-16(2)14-19(22)23-13-11-9-7-5-6-8-10-12-18(21)20-15-17(3)4/h5,7,9-12,14,17H,6,8,13,15H2,1-4H3,(H,20,21)/b7-5?,11-9+,12-10?
InChIKeyQJVAMYODPOYLQT-KHZPVUEQSA-N
XLogP3.72
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.72
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'}

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Frequently Asked Questions

What is the IUPAC name of [(2E)-10-(2-methylpropylamino)-10-oxodeca-2,4,8-trienyl] 3-methylbut-2-enoate?
The IUPAC name of [(2E)-10-(2-methylpropylamino)-10-oxodeca-2,4,8-trienyl] 3-methylbut-2-enoate (CID 172797361) is [(2E)-10-(2-methylpropylamino)-10-oxodeca-2,4,8-trienyl] 3-methylbut-2-enoate.
What is the SMILES notation for [(2E)-10-(2-methylpropylamino)-10-oxodeca-2,4,8-trienyl] 3-methylbut-2-enoate?
The canonical SMILES for [(2E)-10-(2-methylpropylamino)-10-oxodeca-2,4,8-trienyl] 3-methylbut-2-enoate is CC(C)=CC(=O)OC/C=C/C=CCCC=CC(=O)NCC(C)C.
What is the InChIKey of [(2E)-10-(2-methylpropylamino)-10-oxodeca-2,4,8-trienyl] 3-methylbut-2-enoate?
The InChIKey is QJVAMYODPOYLQT-KHZPVUEQSA-N. The full InChI is InChI=1S/C19H29NO3/c1-16(2)14-19(22)23-13-11-9-7-5-6-8-10-12-18(21)20-15-17(3)4/h5,7,9-12,14,17H,6,8,13,15H2,1-4H3,(H,20,21)/b7-5?,11-9+,12-10?.
What are the key properties of [(2E)-10-(2-methylpropylamino)-10-oxodeca-2,4,8-trienyl] 3-methylbut-2-enoate?
[(2E)-10-(2-methylpropylamino)-10-oxodeca-2,4,8-trienyl] 3-methylbut-2-enoate has a molecular weight of 319.45 g/mol, XLogP of 3.72, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-10-(2-methylpropylamino)-10-oxodeca-2,4,8-trienyl] 3-methylbut-2-enoate is sourced from PubChem (CID 172797361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).