N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-2-methylpenta-2,4-dienamide

C12H21NO2 — CID 141293223

IUPACN-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-2-methylpenta-2,4-dienamide
SMILESC=CC=C(C)C(=O)N[C@H](CO)C(C)(C)C
InChIInChI=1S/C12H21NO2/c1-6-7-9(2)11(15)13-10(8-14)12(3,4)5/h6-7,10,14H,1,8H2,2-5H3,(H,13,15)/t10-/m1/s1
InChIKeyJBFIEEGJFXULCH-SNVBAGLBSA-N
MW211.30 g/mol
LogP1.64
Rot. Bonds4

About N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-2-methylpenta-2,4-dienamide

N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-2-methylpenta-2,4-dienamide (PubChem CID 141293223) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-2-methylpenta-2,4-dienamide.

Molecular Properties

Compound NameN-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-2-methylpenta-2,4-dienamide
PubChem CID141293223
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC NameN-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-2-methylpenta-2,4-dienamide
SMILESC=CC=C(C)C(=O)N[C@H](CO)C(C)(C)C
InChIInChI=1S/C12H21NO2/c1-6-7-9(2)11(15)13-10(8-14)12(3,4)5/h6-7,10,14H,1,8H2,2-5H3,(H,13,15)/t10-/m1/s1
InChIKeyJBFIEEGJFXULCH-SNVBAGLBSA-N
XLogP1.64
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
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-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-2-methylpenta-2,4-dienamide?
The IUPAC name of N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-2-methylpenta-2,4-dienamide (CID 141293223) is N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-2-methylpenta-2,4-dienamide.
What is the SMILES notation for N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-2-methylpenta-2,4-dienamide?
The canonical SMILES for N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-2-methylpenta-2,4-dienamide is C=CC=C(C)C(=O)N[C@H](CO)C(C)(C)C.
What is the InChIKey of N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-2-methylpenta-2,4-dienamide?
The InChIKey is JBFIEEGJFXULCH-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H21NO2/c1-6-7-9(2)11(15)13-10(8-14)12(3,4)5/h6-7,10,14H,1,8H2,2-5H3,(H,13,15)/t10-/m1/s1.
What are the key properties of N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-2-methylpenta-2,4-dienamide?
N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-2-methylpenta-2,4-dienamide has a molecular weight of 211.30 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-2-methylpenta-2,4-dienamide is sourced from PubChem (CID 141293223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).