6-(4-acetyl-2-ethyl-5-hydroxyphenoxy)-2,2-dimethylhexanenitrile

C18H25NO3 — CID 15747301

IUPAC6-(4-acetyl-2-ethyl-5-hydroxyphenoxy)-2,2-dimethylhexanenitrile
SMILESCCc1cc(C(C)=O)c(O)cc1OCCCCC(C)(C)C#N
InChIInChI=1S/C18H25NO3/c1-5-14-10-15(13(2)20)16(21)11-17(14)22-9-7-6-8-18(3,4)12-19/h10-11,21H,5-9H2,1-4H3
InChIKeyKVEHYUOESOIAKD-UHFFFAOYSA-N
MW303.40 g/mol
LogP4.26
Rot. Bonds8

About 6-(4-acetyl-2-ethyl-5-hydroxyphenoxy)-2,2-dimethylhexanenitrile

6-(4-acetyl-2-ethyl-5-hydroxyphenoxy)-2,2-dimethylhexanenitrile (PubChem CID 15747301) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 6-(4-acetyl-2-ethyl-5-hydroxyphenoxy)-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-(4-acetyl-2-ethyl-5-hydroxyphenoxy)-2,2-dimethylhexanenitrile
PubChem CID15747301
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name6-(4-acetyl-2-ethyl-5-hydroxyphenoxy)-2,2-dimethylhexanenitrile
SMILESCCc1cc(C(C)=O)c(O)cc1OCCCCC(C)(C)C#N
InChIInChI=1S/C18H25NO3/c1-5-14-10-15(13(2)20)16(21)11-17(14)22-9-7-6-8-18(3,4)12-19/h10-11,21H,5-9H2,1-4H3
InChIKeyKVEHYUOESOIAKD-UHFFFAOYSA-N
XLogP4.26
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 54.26
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

1-[4-(3-bromopropoxy)-5-ethyl-2-hydroxyphenyl]ethanone
CID 14820100
5-(2-acetyl-4-chlorophenoxy)-2,2-dimethylpentanenitrile
CID 65255690
6-(4-acetyl-2-methoxyphenoxy)-2,2-dimethylhexanenitrile
CID 106710593
5-(4-acetyl-5-hydroxy-2-methylphenoxy)pentanenitrile
CID 14820062
2,2-dimethyl-6-(2-propanoylphenoxy)hexanenitrile
CID 106710594
1-(5-ethoxy-4-ethyl-2-hydroxyphenyl)ethanone
CID 171033647
6-(3-hydroxynaphthalen-2-yl)oxy-2,2-dimethylhexanenitrile
CID 106713098
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
4-(2-acetyl-4-fluorophenoxy)-2,2-dimethylbutanenitrile
CID 79035303
ethyl 3-[3-[3-(4-acetyl-2-ethyl-5-hydroxyphenoxy)propoxy]phenoxy]benzoate
CID 54168439
6-[(6-formyl-1,3-benzodioxol-5-yl)oxy]-2,2-dimethylhexanenitrile
CID 106710646

Frequently Asked Questions

What is the IUPAC name of 6-(4-acetyl-2-ethyl-5-hydroxyphenoxy)-2,2-dimethylhexanenitrile?
The IUPAC name of 6-(4-acetyl-2-ethyl-5-hydroxyphenoxy)-2,2-dimethylhexanenitrile (CID 15747301) is 6-(4-acetyl-2-ethyl-5-hydroxyphenoxy)-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-(4-acetyl-2-ethyl-5-hydroxyphenoxy)-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-(4-acetyl-2-ethyl-5-hydroxyphenoxy)-2,2-dimethylhexanenitrile is CCc1cc(C(C)=O)c(O)cc1OCCCCC(C)(C)C#N.
What is the InChIKey of 6-(4-acetyl-2-ethyl-5-hydroxyphenoxy)-2,2-dimethylhexanenitrile?
The InChIKey is KVEHYUOESOIAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-5-14-10-15(13(2)20)16(21)11-17(14)22-9-7-6-8-18(3,4)12-19/h10-11,21H,5-9H2,1-4H3.
What are the key properties of 6-(4-acetyl-2-ethyl-5-hydroxyphenoxy)-2,2-dimethylhexanenitrile?
6-(4-acetyl-2-ethyl-5-hydroxyphenoxy)-2,2-dimethylhexanenitrile has a molecular weight of 303.40 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-acetyl-2-ethyl-5-hydroxyphenoxy)-2,2-dimethylhexanenitrile is sourced from PubChem (CID 15747301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).