N-(4-hydroxy-2-methylbutyl)hexa-2,4-dienamide

C11H19NO2 — CID 77112853

IUPACN-(4-hydroxy-2-methylbutyl)hexa-2,4-dienamide
SMILESCC=CC=CC(=O)NCC(C)CCO
InChIInChI=1S/C11H19NO2/c1-3-4-5-6-11(14)12-9-10(2)7-8-13/h3-6,10,13H,7-9H2,1-2H3,(H,12,14)
InChIKeyAFRDCDCNINGQCS-UHFFFAOYSA-N
MW197.28 g/mol
LogP1.25
Rot. Bonds6

About N-(4-hydroxy-2-methylbutyl)hexa-2,4-dienamide

N-(4-hydroxy-2-methylbutyl)hexa-2,4-dienamide (PubChem CID 77112853) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is N-(4-hydroxy-2-methylbutyl)hexa-2,4-dienamide.

Molecular Properties

Compound NameN-(4-hydroxy-2-methylbutyl)hexa-2,4-dienamide
PubChem CID77112853
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC NameN-(4-hydroxy-2-methylbutyl)hexa-2,4-dienamide
SMILESCC=CC=CC(=O)NCC(C)CCO
InChIInChI=1S/C11H19NO2/c1-3-4-5-6-11(14)12-9-10(2)7-8-13/h3-6,10,13H,7-9H2,1-2H3,(H,12,14)
InChIKeyAFRDCDCNINGQCS-UHFFFAOYSA-N
XLogP1.25
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.25
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-(4-hydroxy-2-methylbutyl)hexa-2,4-dienamide?
The IUPAC name of N-(4-hydroxy-2-methylbutyl)hexa-2,4-dienamide (CID 77112853) is N-(4-hydroxy-2-methylbutyl)hexa-2,4-dienamide.
What is the SMILES notation for N-(4-hydroxy-2-methylbutyl)hexa-2,4-dienamide?
The canonical SMILES for N-(4-hydroxy-2-methylbutyl)hexa-2,4-dienamide is CC=CC=CC(=O)NCC(C)CCO.
What is the InChIKey of N-(4-hydroxy-2-methylbutyl)hexa-2,4-dienamide?
The InChIKey is AFRDCDCNINGQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-3-4-5-6-11(14)12-9-10(2)7-8-13/h3-6,10,13H,7-9H2,1-2H3,(H,12,14).
What are the key properties of N-(4-hydroxy-2-methylbutyl)hexa-2,4-dienamide?
N-(4-hydroxy-2-methylbutyl)hexa-2,4-dienamide has a molecular weight of 197.28 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-2-methylbutyl)hexa-2,4-dienamide is sourced from PubChem (CID 77112853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).