4-(6-hydroxyhexoxy)-3,5-dimethylbenzonitrile

C15H21NO2 — CID 103867927

IUPAC4-(6-hydroxyhexoxy)-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1OCCCCCCO
InChIInChI=1S/C15H21NO2/c1-12-9-14(11-16)10-13(2)15(12)18-8-6-4-3-5-7-17/h9-10,17H,3-8H2,1-2H3
InChIKeyPEISAQKADPVXBR-UHFFFAOYSA-N
MW247.34 g/mol
LogP3.11
Rot. Bonds7

About 4-(6-hydroxyhexoxy)-3,5-dimethylbenzonitrile

4-(6-hydroxyhexoxy)-3,5-dimethylbenzonitrile (PubChem CID 103867927) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 4-(6-hydroxyhexoxy)-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-(6-hydroxyhexoxy)-3,5-dimethylbenzonitrile
PubChem CID103867927
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name4-(6-hydroxyhexoxy)-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1OCCCCCCO
InChIInChI=1S/C15H21NO2/c1-12-9-14(11-16)10-13(2)15(12)18-8-6-4-3-5-7-17/h9-10,17H,3-8H2,1-2H3
InChIKeyPEISAQKADPVXBR-UHFFFAOYSA-N
XLogP3.11
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(4-cyano-2,6-dimethylphenoxy)hexanoic acid
CID 65454851
4-hept-6-ynoxy-3,5-dimethylbenzonitrile
CID 19804371
5-(2,4,6-trimethylphenoxy)pentan-1-ol
CID 62228821
5-(4-cyano-2,6-dimethylphenoxy)pentane-1-sulfonyl chloride
CID 65471384
3,5-dimethyl-4-(4,4,4-trifluorobutoxy)benzonitrile
CID 113326406
3-(6-hydroxyhexoxy)-5-methoxybenzonitrile
CID 103577964
6-(2,6-dimethylphenoxy)hexan-1-ol
CID 103801792
4-[3-[5-(hydroxymethyl)furan-2-yl]propoxy]-3,5-dimethylbenzonitrile
CID 22915369
3,5-dimethyl-4-(3-oxopropoxy)benzonitrile
CID 65470226
methyl 3-(4-cyano-2,6-dimethylphenoxy)propanoate
CID 65454282
4-[2-(2-aminoethoxy)ethoxy]-3,5-dimethylbenzonitrile
CID 103482555
4-(5-hydroxypentoxy)benzonitrile
CID 62228630

Frequently Asked Questions

What is the IUPAC name of 4-(6-hydroxyhexoxy)-3,5-dimethylbenzonitrile?
The IUPAC name of 4-(6-hydroxyhexoxy)-3,5-dimethylbenzonitrile (CID 103867927) is 4-(6-hydroxyhexoxy)-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-(6-hydroxyhexoxy)-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-(6-hydroxyhexoxy)-3,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C)c1OCCCCCCO.
What is the InChIKey of 4-(6-hydroxyhexoxy)-3,5-dimethylbenzonitrile?
The InChIKey is PEISAQKADPVXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-12-9-14(11-16)10-13(2)15(12)18-8-6-4-3-5-7-17/h9-10,17H,3-8H2,1-2H3.
What are the key properties of 4-(6-hydroxyhexoxy)-3,5-dimethylbenzonitrile?
4-(6-hydroxyhexoxy)-3,5-dimethylbenzonitrile has a molecular weight of 247.34 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-hydroxyhexoxy)-3,5-dimethylbenzonitrile is sourced from PubChem (CID 103867927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).