N-[[2-(hydroxymethyl)cyclopentyl]methyl]hexa-2,4-dienamide

C13H21NO2 — CID 77103959

IUPACN-[[2-(hydroxymethyl)cyclopentyl]methyl]hexa-2,4-dienamide
SMILESCC=CC=CC(=O)NCC1CCCC1CO
InChIInChI=1S/C13H21NO2/c1-2-3-4-8-13(16)14-9-11-6-5-7-12(11)10-15/h2-4,8,11-12,15H,5-7,9-10H2,1H3,(H,14,16)
InChIKeyANUKNPKDJHXHMR-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.64
Rot. Bonds5

About N-[[2-(hydroxymethyl)cyclopentyl]methyl]hexa-2,4-dienamide

N-[[2-(hydroxymethyl)cyclopentyl]methyl]hexa-2,4-dienamide (PubChem CID 77103959) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is N-[[2-(hydroxymethyl)cyclopentyl]methyl]hexa-2,4-dienamide.

Molecular Properties

Compound NameN-[[2-(hydroxymethyl)cyclopentyl]methyl]hexa-2,4-dienamide
PubChem CID77103959
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC NameN-[[2-(hydroxymethyl)cyclopentyl]methyl]hexa-2,4-dienamide
SMILESCC=CC=CC(=O)NCC1CCCC1CO
InChIInChI=1S/C13H21NO2/c1-2-3-4-8-13(16)14-9-11-6-5-7-12(11)10-15/h2-4,8,11-12,15H,5-7,9-10H2,1H3,(H,14,16)
InChIKeyANUKNPKDJHXHMR-UHFFFAOYSA-N
XLogP1.64
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.64
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 N-[[2-(hydroxymethyl)cyclopentyl]methyl]hexa-2,4-dienamide?
The IUPAC name of N-[[2-(hydroxymethyl)cyclopentyl]methyl]hexa-2,4-dienamide (CID 77103959) is N-[[2-(hydroxymethyl)cyclopentyl]methyl]hexa-2,4-dienamide.
What is the SMILES notation for N-[[2-(hydroxymethyl)cyclopentyl]methyl]hexa-2,4-dienamide?
The canonical SMILES for N-[[2-(hydroxymethyl)cyclopentyl]methyl]hexa-2,4-dienamide is CC=CC=CC(=O)NCC1CCCC1CO.
What is the InChIKey of N-[[2-(hydroxymethyl)cyclopentyl]methyl]hexa-2,4-dienamide?
The InChIKey is ANUKNPKDJHXHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-2-3-4-8-13(16)14-9-11-6-5-7-12(11)10-15/h2-4,8,11-12,15H,5-7,9-10H2,1H3,(H,14,16).
What are the key properties of N-[[2-(hydroxymethyl)cyclopentyl]methyl]hexa-2,4-dienamide?
N-[[2-(hydroxymethyl)cyclopentyl]methyl]hexa-2,4-dienamide has a molecular weight of 223.32 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(hydroxymethyl)cyclopentyl]methyl]hexa-2,4-dienamide is sourced from PubChem (CID 77103959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).