[(3Z)-6-ethyl-4-[methyl(propan-2-yl)amino]octa-1,3,5-trien-3-yl] formate

C15H25NO2 — CID 143588677

IUPAC[(3Z)-6-ethyl-4-[methyl(propan-2-yl)amino]octa-1,3,5-trien-3-yl] formate
SMILESC=C/C(OC=O)=C(\C=C(CC)CC)N(C)C(C)C
InChIInChI=1S/C15H25NO2/c1-7-13(8-2)10-14(16(6)12(4)5)15(9-3)18-11-17/h9-12H,3,7-8H2,1-2,4-6H3/b15-14-
InChIKeyHWBWUWPUKCWPKX-PFONDFGASA-N
MW251.37 g/mol
LogP3.64
Rot. Bonds8

About [(3Z)-6-ethyl-4-[methyl(propan-2-yl)amino]octa-1,3,5-trien-3-yl] formate

[(3Z)-6-ethyl-4-[methyl(propan-2-yl)amino]octa-1,3,5-trien-3-yl] formate (PubChem CID 143588677) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is [(3Z)-6-ethyl-4-[methyl(propan-2-yl)amino]octa-1,3,5-trien-3-yl] formate.

Molecular Properties

Compound Name[(3Z)-6-ethyl-4-[methyl(propan-2-yl)amino]octa-1,3,5-trien-3-yl] formate
PubChem CID143588677
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Name[(3Z)-6-ethyl-4-[methyl(propan-2-yl)amino]octa-1,3,5-trien-3-yl] formate
SMILESC=C/C(OC=O)=C(\C=C(CC)CC)N(C)C(C)C
InChIInChI=1S/C15H25NO2/c1-7-13(8-2)10-14(16(6)12(4)5)15(9-3)18-11-17/h9-12H,3,7-8H2,1-2,4-6H3/b15-14-
InChIKeyHWBWUWPUKCWPKX-PFONDFGASA-N
XLogP3.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3Z)-6-ethyl-4-[methyl(propan-2-yl)amino]octa-1,3,5-trien-3-yl] formate?
The IUPAC name of [(3Z)-6-ethyl-4-[methyl(propan-2-yl)amino]octa-1,3,5-trien-3-yl] formate (CID 143588677) is [(3Z)-6-ethyl-4-[methyl(propan-2-yl)amino]octa-1,3,5-trien-3-yl] formate.
What is the SMILES notation for [(3Z)-6-ethyl-4-[methyl(propan-2-yl)amino]octa-1,3,5-trien-3-yl] formate?
The canonical SMILES for [(3Z)-6-ethyl-4-[methyl(propan-2-yl)amino]octa-1,3,5-trien-3-yl] formate is C=C/C(OC=O)=C(\C=C(CC)CC)N(C)C(C)C.
What is the InChIKey of [(3Z)-6-ethyl-4-[methyl(propan-2-yl)amino]octa-1,3,5-trien-3-yl] formate?
The InChIKey is HWBWUWPUKCWPKX-PFONDFGASA-N. The full InChI is InChI=1S/C15H25NO2/c1-7-13(8-2)10-14(16(6)12(4)5)15(9-3)18-11-17/h9-12H,3,7-8H2,1-2,4-6H3/b15-14-.
What are the key properties of [(3Z)-6-ethyl-4-[methyl(propan-2-yl)amino]octa-1,3,5-trien-3-yl] formate?
[(3Z)-6-ethyl-4-[methyl(propan-2-yl)amino]octa-1,3,5-trien-3-yl] formate has a molecular weight of 251.37 g/mol, XLogP of 3.64, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z)-6-ethyl-4-[methyl(propan-2-yl)amino]octa-1,3,5-trien-3-yl] formate is sourced from PubChem (CID 143588677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).