4-[1-(4-hydroxypentan-2-yloxy)ethenyl]benzonitrile

C14H17NO2 — CID 91225756

IUPAC4-[1-(4-hydroxypentan-2-yloxy)ethenyl]benzonitrile
SMILESC=C(OC(C)CC(C)O)c1ccc(C#N)cc1
InChIInChI=1S/C14H17NO2/c1-10(16)8-11(2)17-12(3)14-6-4-13(9-15)5-7-14/h4-7,10-11,16H,3,8H2,1-2H3
InChIKeyLXRUIVPYVZYQLZ-UHFFFAOYSA-N
MW231.29 g/mol
LogP2.70
Rot. Bonds5

About 4-[1-(4-hydroxypentan-2-yloxy)ethenyl]benzonitrile

4-[1-(4-hydroxypentan-2-yloxy)ethenyl]benzonitrile (PubChem CID 91225756) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 4-[1-(4-hydroxypentan-2-yloxy)ethenyl]benzonitrile.

Molecular Properties

Compound Name4-[1-(4-hydroxypentan-2-yloxy)ethenyl]benzonitrile
PubChem CID91225756
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name4-[1-(4-hydroxypentan-2-yloxy)ethenyl]benzonitrile
SMILESC=C(OC(C)CC(C)O)c1ccc(C#N)cc1
InChIInChI=1S/C14H17NO2/c1-10(16)8-11(2)17-12(3)14-6-4-13(9-15)5-7-14/h4-7,10-11,16H,3,8H2,1-2H3
InChIKeyLXRUIVPYVZYQLZ-UHFFFAOYSA-N
XLogP2.70
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

4-[1-(3-methyl-2-oxobutoxy)ethenyl]benzonitrile
CID 161040960
4-(2-hydroxypropyl)benzonitrile
CID 66671297
4-[5-(4-cyanophenyl)hexa-1,5-dien-2-yl]benzonitrile
CID 122403774
4-(3-hydroxybutyl)benzonitrile
CID 115110861
[(1S)-1-cyanoethyl] 4-cyanobenzoate
CID 2592494
octan-2-yl 4-cyanobenzoate
CID 582576
4-(3-bromoprop-1-en-2-yl)benzonitrile
CID 130210199
4-[[(2S)-2-hydroxypropyl]-methylamino]benzonitrile
CID 106932815
3-propanoyloxybutan-2-yl 4-cyanobenzoate
CID 54359860
2-(4-cyanophenyl)ethene-1,1,2-tricarbonitrile
CID 121012832
4-[(Z)-1-chloro-3-hydroxybut-1-enyl]benzonitrile
CID 10846012
N-but-3-en-2-yl-4-cyanobenzamide
CID 115692147

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-hydroxypentan-2-yloxy)ethenyl]benzonitrile?
The IUPAC name of 4-[1-(4-hydroxypentan-2-yloxy)ethenyl]benzonitrile (CID 91225756) is 4-[1-(4-hydroxypentan-2-yloxy)ethenyl]benzonitrile.
What is the SMILES notation for 4-[1-(4-hydroxypentan-2-yloxy)ethenyl]benzonitrile?
The canonical SMILES for 4-[1-(4-hydroxypentan-2-yloxy)ethenyl]benzonitrile is C=C(OC(C)CC(C)O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-(4-hydroxypentan-2-yloxy)ethenyl]benzonitrile?
The InChIKey is LXRUIVPYVZYQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-10(16)8-11(2)17-12(3)14-6-4-13(9-15)5-7-14/h4-7,10-11,16H,3,8H2,1-2H3.
What are the key properties of 4-[1-(4-hydroxypentan-2-yloxy)ethenyl]benzonitrile?
4-[1-(4-hydroxypentan-2-yloxy)ethenyl]benzonitrile has a molecular weight of 231.29 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-hydroxypentan-2-yloxy)ethenyl]benzonitrile is sourced from PubChem (CID 91225756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).