4-[(E)-1-hydroxyhept-2-enyl]benzonitrile

C14H17NO — CID 10921890

IUPAC4-[(E)-1-hydroxyhept-2-enyl]benzonitrile
SMILESCCCC/C=C/C(O)c1ccc(C#N)cc1
InChIInChI=1S/C14H17NO/c1-2-3-4-5-6-14(16)13-9-7-12(11-15)8-10-13/h5-10,14,16H,2-4H2,1H3/b6-5+
InChIKeyHDFAAWHNOIKMDG-AATRIKPKSA-N
MW215.30 g/mol
LogP3.34
Rot. Bonds5

About 4-[(E)-1-hydroxyhept-2-enyl]benzonitrile

4-[(E)-1-hydroxyhept-2-enyl]benzonitrile (PubChem CID 10921890) has the molecular formula C14H17NO and a molecular weight of 215.30 g/mol. Its IUPAC name is 4-[(E)-1-hydroxyhept-2-enyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-1-hydroxyhept-2-enyl]benzonitrile
PubChem CID10921890
Molecular FormulaC14H17NO
Molecular Weight215.30 g/mol
Exact Mass215.13
IUPAC Name4-[(E)-1-hydroxyhept-2-enyl]benzonitrile
SMILESCCCC/C=C/C(O)c1ccc(C#N)cc1
InChIInChI=1S/C14H17NO/c1-2-3-4-5-6-14(16)13-9-7-12(11-15)8-10-13/h5-10,14,16H,2-4H2,1H3/b6-5+
InChIKeyHDFAAWHNOIKMDG-AATRIKPKSA-N
XLogP3.34
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1-hydroxyhept-2-enyl]benzonitrile?
The IUPAC name of 4-[(E)-1-hydroxyhept-2-enyl]benzonitrile (CID 10921890) is 4-[(E)-1-hydroxyhept-2-enyl]benzonitrile.
What is the SMILES notation for 4-[(E)-1-hydroxyhept-2-enyl]benzonitrile?
The canonical SMILES for 4-[(E)-1-hydroxyhept-2-enyl]benzonitrile is CCCC/C=C/C(O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[(E)-1-hydroxyhept-2-enyl]benzonitrile?
The InChIKey is HDFAAWHNOIKMDG-AATRIKPKSA-N. The full InChI is InChI=1S/C14H17NO/c1-2-3-4-5-6-14(16)13-9-7-12(11-15)8-10-13/h5-10,14,16H,2-4H2,1H3/b6-5+.
What are the key properties of 4-[(E)-1-hydroxyhept-2-enyl]benzonitrile?
4-[(E)-1-hydroxyhept-2-enyl]benzonitrile has a molecular weight of 215.30 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1-hydroxyhept-2-enyl]benzonitrile is sourced from PubChem (CID 10921890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).