(Z)-N-formyl-N-[2-[(3E)-penta-1,3-dien-2-yl]oxyethyl]but-2-enamide

C12H17NO3 — CID 170123436

IUPAC(Z)-N-formyl-N-[2-[(3E)-penta-1,3-dien-2-yl]oxyethyl]but-2-enamide
SMILESC=C(/C=C/C)OCCN(C=O)C(=O)/C=C\C
InChIInChI=1S/C12H17NO3/c1-4-6-11(3)16-9-8-13(10-14)12(15)7-5-2/h4-7,10H,3,8-9H2,1-2H3/b6-4+,7-5-
InChIKeyWVTHRDSNWQOCSM-GUBXDBFYSA-N
MW223.27 g/mol
LogP1.65
Rot. Bonds7

About (Z)-N-formyl-N-[2-[(3E)-penta-1,3-dien-2-yl]oxyethyl]but-2-enamide

(Z)-N-formyl-N-[2-[(3E)-penta-1,3-dien-2-yl]oxyethyl]but-2-enamide (PubChem CID 170123436) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is (Z)-N-formyl-N-[2-[(3E)-penta-1,3-dien-2-yl]oxyethyl]but-2-enamide.

Molecular Properties

Compound Name(Z)-N-formyl-N-[2-[(3E)-penta-1,3-dien-2-yl]oxyethyl]but-2-enamide
PubChem CID170123436
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name(Z)-N-formyl-N-[2-[(3E)-penta-1,3-dien-2-yl]oxyethyl]but-2-enamide
SMILESC=C(/C=C/C)OCCN(C=O)C(=O)/C=C\C
InChIInChI=1S/C12H17NO3/c1-4-6-11(3)16-9-8-13(10-14)12(15)7-5-2/h4-7,10H,3,8-9H2,1-2H3/b6-4+,7-5-
InChIKeyWVTHRDSNWQOCSM-GUBXDBFYSA-N
XLogP1.65
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.65
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': '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 (Z)-N-formyl-N-[2-[(3E)-penta-1,3-dien-2-yl]oxyethyl]but-2-enamide?
The IUPAC name of (Z)-N-formyl-N-[2-[(3E)-penta-1,3-dien-2-yl]oxyethyl]but-2-enamide (CID 170123436) is (Z)-N-formyl-N-[2-[(3E)-penta-1,3-dien-2-yl]oxyethyl]but-2-enamide.
What is the SMILES notation for (Z)-N-formyl-N-[2-[(3E)-penta-1,3-dien-2-yl]oxyethyl]but-2-enamide?
The canonical SMILES for (Z)-N-formyl-N-[2-[(3E)-penta-1,3-dien-2-yl]oxyethyl]but-2-enamide is C=C(/C=C/C)OCCN(C=O)C(=O)/C=C\C.
What is the InChIKey of (Z)-N-formyl-N-[2-[(3E)-penta-1,3-dien-2-yl]oxyethyl]but-2-enamide?
The InChIKey is WVTHRDSNWQOCSM-GUBXDBFYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-4-6-11(3)16-9-8-13(10-14)12(15)7-5-2/h4-7,10H,3,8-9H2,1-2H3/b6-4+,7-5-.
What are the key properties of (Z)-N-formyl-N-[2-[(3E)-penta-1,3-dien-2-yl]oxyethyl]but-2-enamide?
(Z)-N-formyl-N-[2-[(3E)-penta-1,3-dien-2-yl]oxyethyl]but-2-enamide has a molecular weight of 223.27 g/mol, XLogP of 1.65, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-formyl-N-[2-[(3E)-penta-1,3-dien-2-yl]oxyethyl]but-2-enamide is sourced from PubChem (CID 170123436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).