N-(1-hydroxy-4,4-dimethylpentan-3-yl)hexa-2,4-dienamide

C13H23NO2 — CID 106353216

IUPACN-(1-hydroxy-4,4-dimethylpentan-3-yl)hexa-2,4-dienamide
SMILESCC=CC=CC(=O)NC(CCO)C(C)(C)C
InChIInChI=1S/C13H23NO2/c1-5-6-7-8-12(16)14-11(9-10-15)13(2,3)4/h5-8,11,15H,9-10H2,1-4H3,(H,14,16)
InChIKeyCTJUMNIAZWUBKA-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.03
Rot. Bonds5

About N-(1-hydroxy-4,4-dimethylpentan-3-yl)hexa-2,4-dienamide

N-(1-hydroxy-4,4-dimethylpentan-3-yl)hexa-2,4-dienamide (PubChem CID 106353216) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is N-(1-hydroxy-4,4-dimethylpentan-3-yl)hexa-2,4-dienamide.

Molecular Properties

Compound NameN-(1-hydroxy-4,4-dimethylpentan-3-yl)hexa-2,4-dienamide
PubChem CID106353216
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC NameN-(1-hydroxy-4,4-dimethylpentan-3-yl)hexa-2,4-dienamide
SMILESCC=CC=CC(=O)NC(CCO)C(C)(C)C
InChIInChI=1S/C13H23NO2/c1-5-6-7-8-12(16)14-11(9-10-15)13(2,3)4/h5-8,11,15H,9-10H2,1-4H3,(H,14,16)
InChIKeyCTJUMNIAZWUBKA-UHFFFAOYSA-N
XLogP2.03
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.03
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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Related Compounds

N-(4-hydroxybutan-2-yl)hexa-2,4-dienamide
CID 115283586
2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-3,3-dimethylbutanoic acid
CID 43467877
N-(1-hydroxy-3-methylbutan-2-yl)hexa-2,4-dienamide
CID 79252380
(1-hydroxy-4,4-dimethylpentan-3-yl)carbamic acid
CID 87203972
(E)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 106353283
(E)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 103940956
(E)-3-(3,5-dichlorophenyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)prop-2-enamide
CID 106352966
(E)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-thiophen-2-ylprop-2-enamide
CID 114177469
(2S)-2-(hexa-2,4-dienoylamino)butanedioic acid
CID 114287498
(E)-3-(4-cyanophenyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)prop-2-enamide
CID 106352996
2-amino-N-(1-hydroxy-4,4-dimethylpentan-3-yl)acetamide
CID 106349960
N-butan-2-ylhexa-2,4-dienamide
CID 76545623

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-4,4-dimethylpentan-3-yl)hexa-2,4-dienamide?
The IUPAC name of N-(1-hydroxy-4,4-dimethylpentan-3-yl)hexa-2,4-dienamide (CID 106353216) is N-(1-hydroxy-4,4-dimethylpentan-3-yl)hexa-2,4-dienamide.
What is the SMILES notation for N-(1-hydroxy-4,4-dimethylpentan-3-yl)hexa-2,4-dienamide?
The canonical SMILES for N-(1-hydroxy-4,4-dimethylpentan-3-yl)hexa-2,4-dienamide is CC=CC=CC(=O)NC(CCO)C(C)(C)C.
What is the InChIKey of N-(1-hydroxy-4,4-dimethylpentan-3-yl)hexa-2,4-dienamide?
The InChIKey is CTJUMNIAZWUBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-5-6-7-8-12(16)14-11(9-10-15)13(2,3)4/h5-8,11,15H,9-10H2,1-4H3,(H,14,16).
What are the key properties of N-(1-hydroxy-4,4-dimethylpentan-3-yl)hexa-2,4-dienamide?
N-(1-hydroxy-4,4-dimethylpentan-3-yl)hexa-2,4-dienamide has a molecular weight of 225.33 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-4,4-dimethylpentan-3-yl)hexa-2,4-dienamide is sourced from PubChem (CID 106353216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).