(4E)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]hexa-2,4-dienamide

C11H17NO2 — CID 80717226

IUPAC(4E)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]hexa-2,4-dienamide
SMILESC/C=C/C=CC(=O)NCC1(CO)CC1
InChIInChI=1S/C11H17NO2/c1-2-3-4-5-10(14)12-8-11(9-13)6-7-11/h2-5,13H,6-9H2,1H3,(H,12,14)/b3-2+,5-4?
InChIKeyJAEYXTFBZHRVGJ-AKNWTJOFSA-N
MW195.26 g/mol
LogP1.01
Rot. Bonds5

About (4E)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]hexa-2,4-dienamide

(4E)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]hexa-2,4-dienamide (PubChem CID 80717226) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is (4E)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]hexa-2,4-dienamide.

Molecular Properties

Compound Name(4E)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]hexa-2,4-dienamide
PubChem CID80717226
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name(4E)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]hexa-2,4-dienamide
SMILESC/C=C/C=CC(=O)NCC1(CO)CC1
InChIInChI=1S/C11H17NO2/c1-2-3-4-5-10(14)12-8-11(9-13)6-7-11/h2-5,13H,6-9H2,1H3,(H,12,14)/b3-2+,5-4?
InChIKeyJAEYXTFBZHRVGJ-AKNWTJOFSA-N
XLogP1.01
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 51.01
H-Bond Donors ≤ 52
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 (4E)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]hexa-2,4-dienamide?
The IUPAC name of (4E)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]hexa-2,4-dienamide (CID 80717226) is (4E)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]hexa-2,4-dienamide.
What is the SMILES notation for (4E)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]hexa-2,4-dienamide?
The canonical SMILES for (4E)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]hexa-2,4-dienamide is C/C=C/C=CC(=O)NCC1(CO)CC1.
What is the InChIKey of (4E)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]hexa-2,4-dienamide?
The InChIKey is JAEYXTFBZHRVGJ-AKNWTJOFSA-N. The full InChI is InChI=1S/C11H17NO2/c1-2-3-4-5-10(14)12-8-11(9-13)6-7-11/h2-5,13H,6-9H2,1H3,(H,12,14)/b3-2+,5-4?.
What are the key properties of (4E)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]hexa-2,4-dienamide?
(4E)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]hexa-2,4-dienamide has a molecular weight of 195.26 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]hexa-2,4-dienamide is sourced from PubChem (CID 80717226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).