5-(4-acetyl-3-hydroxyphenoxy)pentanenitrile

C13H15NO3 — CID 15747299

IUPAC5-(4-acetyl-3-hydroxyphenoxy)pentanenitrile
SMILESCC(=O)c1ccc(OCCCCC#N)cc1O
InChIInChI=1S/C13H15NO3/c1-10(15)12-6-5-11(9-13(12)16)17-8-4-2-3-7-14/h5-6,9,16H,2-4,8H2,1H3
InChIKeyIHDASJCTEJSZAW-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.67
Rot. Bonds6

About 5-(4-acetyl-3-hydroxyphenoxy)pentanenitrile

5-(4-acetyl-3-hydroxyphenoxy)pentanenitrile (PubChem CID 15747299) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 5-(4-acetyl-3-hydroxyphenoxy)pentanenitrile.

Molecular Properties

Compound Name5-(4-acetyl-3-hydroxyphenoxy)pentanenitrile
PubChem CID15747299
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name5-(4-acetyl-3-hydroxyphenoxy)pentanenitrile
SMILESCC(=O)c1ccc(OCCCCC#N)cc1O
InChIInChI=1S/C13H15NO3/c1-10(15)12-6-5-11(9-13(12)16)17-8-4-2-3-7-14/h5-6,9,16H,2-4,8H2,1H3
InChIKeyIHDASJCTEJSZAW-UHFFFAOYSA-N
XLogP2.67
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-acetyl-5-hydroxy-2-methylphenoxy)pentanenitrile
CID 14820062
1-[4-[2-(diethylamino)ethoxy]-2-hydroxyphenyl]ethanone
CID 24383
1-[4-(2,2-dimethoxyethoxy)-2-hydroxyphenyl]ethanone
CID 91620245
2-(4-acetyl-3-hydroxyphenoxy)ethyl-diethylazanium chloride
CID 24382
1-[2-hydroxy-4-(2-methylprop-2-enoxy)phenyl]ethanone
CID 14523499
1-[4-(3-chloroprop-2-ynoxy)-2-hydroxyphenyl]ethanone
CID 53441388
7-[4-[10-[4-(6-cyanohexoxy)phenoxy]decoxy]phenoxy]heptanenitrile
CID 102361526
4-[3-(4-carboxy-3-hydroxyphenoxy)propoxy]-2-hydroxybenzoic acid
CID 71341364
bis(4-butoxy-2-hydroxyphenyl)methanone;bis(2-hydroxy-4-propan-2-yloxyphenyl)methanone
CID 162086592
5-[4-acetyl-5-(4-cyanobutoxy)-2-formylphenoxy]pentanenitrile
CID 14820150
2-[2-[3-(4-acetyl-3-hydroxyphenoxy)propoxy]phenyl]-2-oxoacetic acid
CID 19004456
4-(4-cyanobutoxy)-2-methylbenzenesulfonamide
CID 82914658

Frequently Asked Questions

What is the IUPAC name of 5-(4-acetyl-3-hydroxyphenoxy)pentanenitrile?
The IUPAC name of 5-(4-acetyl-3-hydroxyphenoxy)pentanenitrile (CID 15747299) is 5-(4-acetyl-3-hydroxyphenoxy)pentanenitrile.
What is the SMILES notation for 5-(4-acetyl-3-hydroxyphenoxy)pentanenitrile?
The canonical SMILES for 5-(4-acetyl-3-hydroxyphenoxy)pentanenitrile is CC(=O)c1ccc(OCCCCC#N)cc1O.
What is the InChIKey of 5-(4-acetyl-3-hydroxyphenoxy)pentanenitrile?
The InChIKey is IHDASJCTEJSZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-10(15)12-6-5-11(9-13(12)16)17-8-4-2-3-7-14/h5-6,9,16H,2-4,8H2,1H3.
What are the key properties of 5-(4-acetyl-3-hydroxyphenoxy)pentanenitrile?
5-(4-acetyl-3-hydroxyphenoxy)pentanenitrile has a molecular weight of 233.27 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-acetyl-3-hydroxyphenoxy)pentanenitrile is sourced from PubChem (CID 15747299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).