3-(6-hydroxyhexoxy)-5-methoxybenzonitrile

C14H19NO3 — CID 103577964

IUPAC3-(6-hydroxyhexoxy)-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(OCCCCCCO)c1
InChIInChI=1S/C14H19NO3/c1-17-13-8-12(11-15)9-14(10-13)18-7-5-3-2-4-6-16/h8-10,16H,2-7H2,1H3
InChIKeyVPGIUBNVWWHDRG-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.50
Rot. Bonds8

About 3-(6-hydroxyhexoxy)-5-methoxybenzonitrile

3-(6-hydroxyhexoxy)-5-methoxybenzonitrile (PubChem CID 103577964) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-(6-hydroxyhexoxy)-5-methoxybenzonitrile.

Molecular Properties

Compound Name3-(6-hydroxyhexoxy)-5-methoxybenzonitrile
PubChem CID103577964
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name3-(6-hydroxyhexoxy)-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(OCCCCCCO)c1
InChIInChI=1S/C14H19NO3/c1-17-13-8-12(11-15)9-14(10-13)18-7-5-3-2-4-6-16/h8-10,16H,2-7H2,1H3
InChIKeyVPGIUBNVWWHDRG-UHFFFAOYSA-N
XLogP2.50
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.50
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

3-(2-cyanoethoxy)-5-methoxybenzonitrile
CID 103566780
4-(5-hydroxypentoxy)benzonitrile
CID 62228630
3-methoxy-5-pent-4-ynoxybenzonitrile
CID 103567166
3-methoxy-5-[3-(methylamino)propoxy]benzonitrile
CID 103568078
3-(3-cyano-5-methoxyphenoxy)propanoic acid
CID 103566186
3-methoxy-5-(3-methylbut-3-enoxy)benzonitrile
CID 103566906
4-(6-hydroxyhexoxy)-3,5-dimethylbenzonitrile
CID 103867927
5-(3,5-dimethoxyphenoxy)pentanenitrile
CID 55025373
3-(3-cyano-5-methoxyphenoxy)-N,N-dimethylpropanamide
CID 103567047
2-(3-cyano-5-methoxyphenoxy)ethanesulfonamide
CID 103568365
ethyl 3-(3-cyano-5-methoxyphenoxy)propanoate
CID 103566190
3-methoxy-5-prop-2-enoxybenzonitrile
CID 103566833

Frequently Asked Questions

What is the IUPAC name of 3-(6-hydroxyhexoxy)-5-methoxybenzonitrile?
The IUPAC name of 3-(6-hydroxyhexoxy)-5-methoxybenzonitrile (CID 103577964) is 3-(6-hydroxyhexoxy)-5-methoxybenzonitrile.
What is the SMILES notation for 3-(6-hydroxyhexoxy)-5-methoxybenzonitrile?
The canonical SMILES for 3-(6-hydroxyhexoxy)-5-methoxybenzonitrile is COc1cc(C#N)cc(OCCCCCCO)c1.
What is the InChIKey of 3-(6-hydroxyhexoxy)-5-methoxybenzonitrile?
The InChIKey is VPGIUBNVWWHDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-17-13-8-12(11-15)9-14(10-13)18-7-5-3-2-4-6-16/h8-10,16H,2-7H2,1H3.
What are the key properties of 3-(6-hydroxyhexoxy)-5-methoxybenzonitrile?
3-(6-hydroxyhexoxy)-5-methoxybenzonitrile has a molecular weight of 249.31 g/mol, XLogP of 2.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-hydroxyhexoxy)-5-methoxybenzonitrile is sourced from PubChem (CID 103577964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).