4-(4-hexoxyphenyl)pentanenitrile

C17H25NO — CID 83932713

IUPAC4-(4-hexoxyphenyl)pentanenitrile
SMILESCCCCCCOc1ccc(C(C)CCC#N)cc1
InChIInChI=1S/C17H25NO/c1-3-4-5-6-14-19-17-11-9-16(10-12-17)15(2)8-7-13-18/h9-12,15H,3-8,14H2,1-2H3
InChIKeyCGCCSYPAZZOHMM-UHFFFAOYSA-N
MW259.39 g/mol
LogP5.05
Rot. Bonds9

About 4-(4-hexoxyphenyl)pentanenitrile

4-(4-hexoxyphenyl)pentanenitrile (PubChem CID 83932713) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is 4-(4-hexoxyphenyl)pentanenitrile.

Molecular Properties

Compound Name4-(4-hexoxyphenyl)pentanenitrile
PubChem CID83932713
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name4-(4-hexoxyphenyl)pentanenitrile
SMILESCCCCCCOc1ccc(C(C)CCC#N)cc1
InChIInChI=1S/C17H25NO/c1-3-4-5-6-14-19-17-11-9-16(10-12-17)15(2)8-7-13-18/h9-12,15H,3-8,14H2,1-2H3
InChIKeyCGCCSYPAZZOHMM-UHFFFAOYSA-N
XLogP5.05
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500259.39
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[4-(4-butoxyphenyl)phenoxy]hexanenitrile
CID 102269958
7-[4-[10-[4-(6-cyanohexoxy)phenoxy]decoxy]phenoxy]heptanenitrile
CID 102361526
5-[4-(1-aminopropyl)phenoxy]pentanenitrile
CID 54966257
4-(4-phenylmethoxyphenyl)pentanenitrile
CID 83932950
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
(1R)-1-(4-nonoxyphenyl)ethanol
CID 78944579
(1R)-1-(4-octoxyphenyl)ethanol
CID 55223040
4-decoxybenzonitrile
CID 19021371
4-[4-[(1S)-1-aminopropyl]phenoxy]butanenitrile
CID 63367725
1-[(Z)-hex-4-en-2-yl]-4-hexoxybenzene
CID 83932735
(1S)-1-(4-octoxyphenyl)propan-1-amine
CID 78944099

Frequently Asked Questions

What is the IUPAC name of 4-(4-hexoxyphenyl)pentanenitrile?
The IUPAC name of 4-(4-hexoxyphenyl)pentanenitrile (CID 83932713) is 4-(4-hexoxyphenyl)pentanenitrile.
What is the SMILES notation for 4-(4-hexoxyphenyl)pentanenitrile?
The canonical SMILES for 4-(4-hexoxyphenyl)pentanenitrile is CCCCCCOc1ccc(C(C)CCC#N)cc1.
What is the InChIKey of 4-(4-hexoxyphenyl)pentanenitrile?
The InChIKey is CGCCSYPAZZOHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO/c1-3-4-5-6-14-19-17-11-9-16(10-12-17)15(2)8-7-13-18/h9-12,15H,3-8,14H2,1-2H3.
What are the key properties of 4-(4-hexoxyphenyl)pentanenitrile?
4-(4-hexoxyphenyl)pentanenitrile has a molecular weight of 259.39 g/mol, XLogP of 5.05, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hexoxyphenyl)pentanenitrile is sourced from PubChem (CID 83932713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).