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

C12H21NO2 — CID 103825255

IUPACN-(4-hydroxy-2,2-dimethylbutyl)hexa-2,4-dienamide
SMILESCC=CC=CC(=O)NCC(C)(C)CCO
InChIInChI=1S/C12H21NO2/c1-4-5-6-7-11(15)13-10-12(2,3)8-9-14/h4-7,14H,8-10H2,1-3H3,(H,13,15)
InChIKeyHEFNATINDUZVQP-UHFFFAOYSA-N
MW211.31 g/mol
LogP1.64
Rot. Bonds6

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

N-(4-hydroxy-2,2-dimethylbutyl)hexa-2,4-dienamide (PubChem CID 103825255) has the molecular formula C12H21NO2 and a molecular weight of 211.31 g/mol. Its IUPAC name is N-(4-hydroxy-2,2-dimethylbutyl)hexa-2,4-dienamide.

Molecular Properties

Compound NameN-(4-hydroxy-2,2-dimethylbutyl)hexa-2,4-dienamide
PubChem CID103825255
Molecular FormulaC12H21NO2
Molecular Weight211.31 g/mol
Exact Mass211.16
IUPAC NameN-(4-hydroxy-2,2-dimethylbutyl)hexa-2,4-dienamide
SMILESCC=CC=CC(=O)NCC(C)(C)CCO
InChIInChI=1S/C12H21NO2/c1-4-5-6-7-11(15)13-10-12(2,3)8-9-14/h4-7,14H,8-10H2,1-3H3,(H,13,15)
InChIKeyHEFNATINDUZVQP-UHFFFAOYSA-N
XLogP1.64
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
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-(4-hydroxy-2,2-dimethylbutyl)hexa-2,4-dienamide?
The IUPAC name of N-(4-hydroxy-2,2-dimethylbutyl)hexa-2,4-dienamide (CID 103825255) is N-(4-hydroxy-2,2-dimethylbutyl)hexa-2,4-dienamide.
What is the SMILES notation for N-(4-hydroxy-2,2-dimethylbutyl)hexa-2,4-dienamide?
The canonical SMILES for N-(4-hydroxy-2,2-dimethylbutyl)hexa-2,4-dienamide is CC=CC=CC(=O)NCC(C)(C)CCO.
What is the InChIKey of N-(4-hydroxy-2,2-dimethylbutyl)hexa-2,4-dienamide?
The InChIKey is HEFNATINDUZVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-4-5-6-7-11(15)13-10-12(2,3)8-9-14/h4-7,14H,8-10H2,1-3H3,(H,13,15).
What are the key properties of N-(4-hydroxy-2,2-dimethylbutyl)hexa-2,4-dienamide?
N-(4-hydroxy-2,2-dimethylbutyl)hexa-2,4-dienamide has a molecular weight of 211.31 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-2,2-dimethylbutyl)hexa-2,4-dienamide is sourced from PubChem (CID 103825255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).