4-(7-hydroxyhept-5-enoxy)benzonitrile

C14H17NO2 — CID 175120332

IUPAC4-(7-hydroxyhept-5-enoxy)benzonitrile
SMILESN#Cc1ccc(OCCCCC=CCO)cc1
InChIInChI=1S/C14H17NO2/c15-12-13-6-8-14(9-7-13)17-11-5-3-1-2-4-10-16/h2,4,6-9,16H,1,3,5,10-11H2
InChIKeyYKNYRVUTLOBIGV-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.66
Rot. Bonds7

About 4-(7-hydroxyhept-5-enoxy)benzonitrile

4-(7-hydroxyhept-5-enoxy)benzonitrile (PubChem CID 175120332) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is 4-(7-hydroxyhept-5-enoxy)benzonitrile.

Molecular Properties

Compound Name4-(7-hydroxyhept-5-enoxy)benzonitrile
PubChem CID175120332
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name4-(7-hydroxyhept-5-enoxy)benzonitrile
SMILESN#Cc1ccc(OCCCCC=CCO)cc1
InChIInChI=1S/C14H17NO2/c15-12-13-6-8-14(9-7-13)17-11-5-3-1-2-4-10-16/h2,4,6-9,16H,1,3,5,10-11H2
InChIKeyYKNYRVUTLOBIGV-UHFFFAOYSA-N
XLogP2.66
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(5-hydroxypentoxy)benzonitrile
CID 62228630
4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile
CID 15322371
4-[2-[4-(6-hydroxyhexoxy)phenyl]ethenyl]benzonitrile
CID 139661077
4-decoxybenzonitrile
CID 19021371
5-(4-cyanophenoxy)pentanoic acid
CID 18767503
4-[4-[(E)-hept-3-enoxy]phenyl]benzonitrile
CID 70154203
CID 88918404
CID 88918404
4-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzonitrile
CID 10572027
6-(4-cyanophenoxy)hexanoic acid
CID 22388922
4-[4-[5-[(E)-oct-6-enoxy]-2-pyridinyl]phenyl]benzonitrile
CID 70153099
4-[4-(4-aminobutoxy)phenyl]benzonitrile
CID 19035301
4-[4-[7-hydroxy-6-(hydroxymethyl)heptoxy]phenyl]benzonitrile
CID 100919075

Frequently Asked Questions

What is the IUPAC name of 4-(7-hydroxyhept-5-enoxy)benzonitrile?
The IUPAC name of 4-(7-hydroxyhept-5-enoxy)benzonitrile (CID 175120332) is 4-(7-hydroxyhept-5-enoxy)benzonitrile.
What is the SMILES notation for 4-(7-hydroxyhept-5-enoxy)benzonitrile?
The canonical SMILES for 4-(7-hydroxyhept-5-enoxy)benzonitrile is N#Cc1ccc(OCCCCC=CCO)cc1.
What is the InChIKey of 4-(7-hydroxyhept-5-enoxy)benzonitrile?
The InChIKey is YKNYRVUTLOBIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c15-12-13-6-8-14(9-7-13)17-11-5-3-1-2-4-10-16/h2,4,6-9,16H,1,3,5,10-11H2.
What are the key properties of 4-(7-hydroxyhept-5-enoxy)benzonitrile?
4-(7-hydroxyhept-5-enoxy)benzonitrile has a molecular weight of 231.30 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-hydroxyhept-5-enoxy)benzonitrile is sourced from PubChem (CID 175120332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).