4-[4-(4-hydroxy-2-oxooxan-3-yl)butyl]benzonitrile

C16H19NO3 — CID 22420010

IUPAC4-[4-(4-hydroxy-2-oxooxan-3-yl)butyl]benzonitrile
SMILESN#Cc1ccc(CCCCC2C(=O)OCCC2O)cc1
InChIInChI=1S/C16H19NO3/c17-11-13-7-5-12(6-8-13)3-1-2-4-14-15(18)9-10-20-16(14)19/h5-8,14-15,18H,1-4,9-10H2
InChIKeySMMQTMKXSLJVPQ-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.20
Rot. Bonds5

About 4-[4-(4-hydroxy-2-oxooxan-3-yl)butyl]benzonitrile

4-[4-(4-hydroxy-2-oxooxan-3-yl)butyl]benzonitrile (PubChem CID 22420010) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 4-[4-(4-hydroxy-2-oxooxan-3-yl)butyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(4-hydroxy-2-oxooxan-3-yl)butyl]benzonitrile
PubChem CID22420010
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name4-[4-(4-hydroxy-2-oxooxan-3-yl)butyl]benzonitrile
SMILESN#Cc1ccc(CCCCC2C(=O)OCCC2O)cc1
InChIInChI=1S/C16H19NO3/c17-11-13-7-5-12(6-8-13)3-1-2-4-14-15(18)9-10-20-16(14)19/h5-8,14-15,18H,1-4,9-10H2
InChIKeySMMQTMKXSLJVPQ-UHFFFAOYSA-N
XLogP2.20
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.20
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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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-hydroxy-2-oxooxan-3-yl)butyl]benzonitrile?
The IUPAC name of 4-[4-(4-hydroxy-2-oxooxan-3-yl)butyl]benzonitrile (CID 22420010) is 4-[4-(4-hydroxy-2-oxooxan-3-yl)butyl]benzonitrile.
What is the SMILES notation for 4-[4-(4-hydroxy-2-oxooxan-3-yl)butyl]benzonitrile?
The canonical SMILES for 4-[4-(4-hydroxy-2-oxooxan-3-yl)butyl]benzonitrile is N#Cc1ccc(CCCCC2C(=O)OCCC2O)cc1.
What is the InChIKey of 4-[4-(4-hydroxy-2-oxooxan-3-yl)butyl]benzonitrile?
The InChIKey is SMMQTMKXSLJVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c17-11-13-7-5-12(6-8-13)3-1-2-4-14-15(18)9-10-20-16(14)19/h5-8,14-15,18H,1-4,9-10H2.
What are the key properties of 4-[4-(4-hydroxy-2-oxooxan-3-yl)butyl]benzonitrile?
4-[4-(4-hydroxy-2-oxooxan-3-yl)butyl]benzonitrile has a molecular weight of 273.33 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-hydroxy-2-oxooxan-3-yl)butyl]benzonitrile is sourced from PubChem (CID 22420010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).