N-[(E,2E)-3-acetyl-2-ethylidenepent-3-enyl]buta-2,3-dienamide

C13H17NO2 — CID 176543631

IUPACN-[(E,2E)-3-acetyl-2-ethylidenepent-3-enyl]buta-2,3-dienamide
SMILESC=C=CC(=O)NCC(=C/C)/C(=C\C)C(C)=O
InChIInChI=1S/C13H17NO2/c1-5-8-13(16)14-9-11(6-2)12(7-3)10(4)15/h6-8H,1,9H2,2-4H3,(H,14,16)/b11-6-,12-7-
InChIKeyNGEMQKABHWVBDM-IODUZNRKSA-N
MW219.28 g/mol
LogP1.93
Rot. Bonds5

About N-[(E,2E)-3-acetyl-2-ethylidenepent-3-enyl]buta-2,3-dienamide

N-[(E,2E)-3-acetyl-2-ethylidenepent-3-enyl]buta-2,3-dienamide (PubChem CID 176543631) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is N-[(E,2E)-3-acetyl-2-ethylidenepent-3-enyl]buta-2,3-dienamide.

Molecular Properties

Compound NameN-[(E,2E)-3-acetyl-2-ethylidenepent-3-enyl]buta-2,3-dienamide
PubChem CID176543631
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC NameN-[(E,2E)-3-acetyl-2-ethylidenepent-3-enyl]buta-2,3-dienamide
SMILESC=C=CC(=O)NCC(=C/C)/C(=C\C)C(C)=O
InChIInChI=1S/C13H17NO2/c1-5-8-13(16)14-9-11(6-2)12(7-3)10(4)15/h6-8H,1,9H2,2-4H3,(H,14,16)/b11-6-,12-7-
InChIKeyNGEMQKABHWVBDM-IODUZNRKSA-N
XLogP1.93
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-[(E,2E)-3-acetyl-2-ethylidenepent-3-enyl]buta-2,3-dienamide?
The IUPAC name of N-[(E,2E)-3-acetyl-2-ethylidenepent-3-enyl]buta-2,3-dienamide (CID 176543631) is N-[(E,2E)-3-acetyl-2-ethylidenepent-3-enyl]buta-2,3-dienamide.
What is the SMILES notation for N-[(E,2E)-3-acetyl-2-ethylidenepent-3-enyl]buta-2,3-dienamide?
The canonical SMILES for N-[(E,2E)-3-acetyl-2-ethylidenepent-3-enyl]buta-2,3-dienamide is C=C=CC(=O)NCC(=C/C)/C(=C\C)C(C)=O.
What is the InChIKey of N-[(E,2E)-3-acetyl-2-ethylidenepent-3-enyl]buta-2,3-dienamide?
The InChIKey is NGEMQKABHWVBDM-IODUZNRKSA-N. The full InChI is InChI=1S/C13H17NO2/c1-5-8-13(16)14-9-11(6-2)12(7-3)10(4)15/h6-8H,1,9H2,2-4H3,(H,14,16)/b11-6-,12-7-.
What are the key properties of N-[(E,2E)-3-acetyl-2-ethylidenepent-3-enyl]buta-2,3-dienamide?
N-[(E,2E)-3-acetyl-2-ethylidenepent-3-enyl]buta-2,3-dienamide has a molecular weight of 219.28 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,2E)-3-acetyl-2-ethylidenepent-3-enyl]buta-2,3-dienamide is sourced from PubChem (CID 176543631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).