5-(4-acetyl-5-hydroxy-2-methylphenoxy)pentanenitrile

C14H17NO3 — CID 14820062

IUPAC5-(4-acetyl-5-hydroxy-2-methylphenoxy)pentanenitrile
SMILESCC(=O)c1cc(C)c(OCCCCC#N)cc1O
InChIInChI=1S/C14H17NO3/c1-10-8-12(11(2)16)13(17)9-14(10)18-7-5-3-4-6-15/h8-9,17H,3-5,7H2,1-2H3
InChIKeyIXNKSDOXMRUVEE-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.98
Rot. Bonds6

About 5-(4-acetyl-5-hydroxy-2-methylphenoxy)pentanenitrile

5-(4-acetyl-5-hydroxy-2-methylphenoxy)pentanenitrile (PubChem CID 14820062) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 5-(4-acetyl-5-hydroxy-2-methylphenoxy)pentanenitrile.

Molecular Properties

Compound Name5-(4-acetyl-5-hydroxy-2-methylphenoxy)pentanenitrile
PubChem CID14820062
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name5-(4-acetyl-5-hydroxy-2-methylphenoxy)pentanenitrile
SMILESCC(=O)c1cc(C)c(OCCCCC#N)cc1O
InChIInChI=1S/C14H17NO3/c1-10-8-12(11(2)16)13(17)9-14(10)18-7-5-3-4-6-15/h8-9,17H,3-5,7H2,1-2H3
InChIKeyIXNKSDOXMRUVEE-UHFFFAOYSA-N
XLogP2.98
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-(4-acetyl-5-hydroxy-2-methylphenoxy)pentanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(4-acetyl-3-hydroxyphenoxy)pentanenitrile
CID 15747299
5-[4-acetyl-5-(4-cyanobutoxy)-2-formylphenoxy]pentanenitrile
CID 14820150
6-(4-acetyl-2-ethyl-5-hydroxyphenoxy)-2,2-dimethylhexanenitrile
CID 15747301
1-[4-(3-bromopropoxy)-5-ethyl-2-hydroxyphenyl]ethanone
CID 14820100
carbon dioxide;methyl 2-hydroxy-4-[3-(5-hydroxy-2-methoxy-4-methylphenoxy)propoxy]-5-methylbenzoate
CID 123662885
2-(4-cyanobutoxy)-5-methylbenzenesulfonamide
CID 82921364
4-(2-methyl-5-nitrophenoxy)butanenitrile
CID 61032333
1-[4-[4-(dimethylamino)butoxy]-2-hydroxy-5-prop-2-enylphenyl]ethanone;hydrochloride
CID 14820084
6-(4-acetyl-5-hydroxy-2-prop-2-enylphenoxy)hexanal
CID 54151308
5-[2-[(1R)-1-hydroxyethyl]-5-methylphenoxy]pentanenitrile
CID 55246869
5-[2-(1-hydroxyethyl)-5-methylphenoxy]pentanenitrile
CID 63650293
5-[5-[6-(4-acetyl-3-hydroxy-2-propylphenoxy)hexyl]tetrazol-1-yl]pentanenitrile
CID 15614920

Frequently Asked Questions

What is the IUPAC name of 5-(4-acetyl-5-hydroxy-2-methylphenoxy)pentanenitrile?
The IUPAC name of 5-(4-acetyl-5-hydroxy-2-methylphenoxy)pentanenitrile (CID 14820062) is 5-(4-acetyl-5-hydroxy-2-methylphenoxy)pentanenitrile.
What is the SMILES notation for 5-(4-acetyl-5-hydroxy-2-methylphenoxy)pentanenitrile?
The canonical SMILES for 5-(4-acetyl-5-hydroxy-2-methylphenoxy)pentanenitrile is CC(=O)c1cc(C)c(OCCCCC#N)cc1O.
What is the InChIKey of 5-(4-acetyl-5-hydroxy-2-methylphenoxy)pentanenitrile?
The InChIKey is IXNKSDOXMRUVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-10-8-12(11(2)16)13(17)9-14(10)18-7-5-3-4-6-15/h8-9,17H,3-5,7H2,1-2H3.
What are the key properties of 5-(4-acetyl-5-hydroxy-2-methylphenoxy)pentanenitrile?
5-(4-acetyl-5-hydroxy-2-methylphenoxy)pentanenitrile has a molecular weight of 247.29 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-acetyl-5-hydroxy-2-methylphenoxy)pentanenitrile is sourced from PubChem (CID 14820062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).