(4E)-N-[(4-hydroxyoxan-4-yl)methyl]hexa-2,4-dienamide

C12H19NO3 — CID 79039282

IUPAC(4E)-N-[(4-hydroxyoxan-4-yl)methyl]hexa-2,4-dienamide
SMILESC/C=C/C=CC(=O)NCC1(O)CCOCC1
InChIInChI=1S/C12H19NO3/c1-2-3-4-5-11(14)13-10-12(15)6-8-16-9-7-12/h2-5,15H,6-10H2,1H3,(H,13,14)/b3-2+,5-4?
InChIKeyPSQRVLYBCQPGGL-AKNWTJOFSA-N
MW225.29 g/mol
LogP0.78
Rot. Bonds4

About (4E)-N-[(4-hydroxyoxan-4-yl)methyl]hexa-2,4-dienamide

(4E)-N-[(4-hydroxyoxan-4-yl)methyl]hexa-2,4-dienamide (PubChem CID 79039282) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is (4E)-N-[(4-hydroxyoxan-4-yl)methyl]hexa-2,4-dienamide.

Molecular Properties

Compound Name(4E)-N-[(4-hydroxyoxan-4-yl)methyl]hexa-2,4-dienamide
PubChem CID79039282
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name(4E)-N-[(4-hydroxyoxan-4-yl)methyl]hexa-2,4-dienamide
SMILESC/C=C/C=CC(=O)NCC1(O)CCOCC1
InChIInChI=1S/C12H19NO3/c1-2-3-4-5-11(14)13-10-12(15)6-8-16-9-7-12/h2-5,15H,6-10H2,1H3,(H,13,14)/b3-2+,5-4?
InChIKeyPSQRVLYBCQPGGL-AKNWTJOFSA-N
XLogP0.78
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (4E)-N-[(4-hydroxyoxan-4-yl)methyl]hexa-2,4-dienamide?
The IUPAC name of (4E)-N-[(4-hydroxyoxan-4-yl)methyl]hexa-2,4-dienamide (CID 79039282) is (4E)-N-[(4-hydroxyoxan-4-yl)methyl]hexa-2,4-dienamide.
What is the SMILES notation for (4E)-N-[(4-hydroxyoxan-4-yl)methyl]hexa-2,4-dienamide?
The canonical SMILES for (4E)-N-[(4-hydroxyoxan-4-yl)methyl]hexa-2,4-dienamide is C/C=C/C=CC(=O)NCC1(O)CCOCC1.
What is the InChIKey of (4E)-N-[(4-hydroxyoxan-4-yl)methyl]hexa-2,4-dienamide?
The InChIKey is PSQRVLYBCQPGGL-AKNWTJOFSA-N. The full InChI is InChI=1S/C12H19NO3/c1-2-3-4-5-11(14)13-10-12(15)6-8-16-9-7-12/h2-5,15H,6-10H2,1H3,(H,13,14)/b3-2+,5-4?.
What are the key properties of (4E)-N-[(4-hydroxyoxan-4-yl)methyl]hexa-2,4-dienamide?
(4E)-N-[(4-hydroxyoxan-4-yl)methyl]hexa-2,4-dienamide has a molecular weight of 225.29 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-N-[(4-hydroxyoxan-4-yl)methyl]hexa-2,4-dienamide is sourced from PubChem (CID 79039282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).