N-ethyl-4-formyl-2-methylhepta-2,3,5-trienamide

C11H15NO2 — CID 123390613

IUPACN-ethyl-4-formyl-2-methylhepta-2,3,5-trienamide
SMILESCC=CC(=C=C(C)C(=O)NCC)C=O
InChIInChI=1S/C11H15NO2/c1-4-6-10(8-13)7-9(3)11(14)12-5-2/h4,6,8H,5H2,1-3H3,(H,12,14)
InChIKeyYRPHBBMGQBKSKV-UHFFFAOYSA-N
MW193.25 g/mol
LogP1.37
Rot. Bonds4

About N-ethyl-4-formyl-2-methylhepta-2,3,5-trienamide

N-ethyl-4-formyl-2-methylhepta-2,3,5-trienamide (PubChem CID 123390613) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is N-ethyl-4-formyl-2-methylhepta-2,3,5-trienamide.

Molecular Properties

Compound NameN-ethyl-4-formyl-2-methylhepta-2,3,5-trienamide
PubChem CID123390613
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC NameN-ethyl-4-formyl-2-methylhepta-2,3,5-trienamide
SMILESCC=CC(=C=C(C)C(=O)NCC)C=O
InChIInChI=1S/C11H15NO2/c1-4-6-10(8-13)7-9(3)11(14)12-5-2/h4,6,8H,5H2,1-3H3,(H,12,14)
InChIKeyYRPHBBMGQBKSKV-UHFFFAOYSA-N
XLogP1.37
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 N-ethyl-4-formyl-2-methylhepta-2,3,5-trienamide?
The IUPAC name of N-ethyl-4-formyl-2-methylhepta-2,3,5-trienamide (CID 123390613) is N-ethyl-4-formyl-2-methylhepta-2,3,5-trienamide.
What is the SMILES notation for N-ethyl-4-formyl-2-methylhepta-2,3,5-trienamide?
The canonical SMILES for N-ethyl-4-formyl-2-methylhepta-2,3,5-trienamide is CC=CC(=C=C(C)C(=O)NCC)C=O.
What is the InChIKey of N-ethyl-4-formyl-2-methylhepta-2,3,5-trienamide?
The InChIKey is YRPHBBMGQBKSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-4-6-10(8-13)7-9(3)11(14)12-5-2/h4,6,8H,5H2,1-3H3,(H,12,14).
What are the key properties of N-ethyl-4-formyl-2-methylhepta-2,3,5-trienamide?
N-ethyl-4-formyl-2-methylhepta-2,3,5-trienamide has a molecular weight of 193.25 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-formyl-2-methylhepta-2,3,5-trienamide is sourced from PubChem (CID 123390613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).