4-dodecan-6-ylbenzonitrile

C19H29N — CID 143747223

IUPAC4-dodecan-6-ylbenzonitrile
SMILESCCCCCCC(CCCCC)c1ccc(C#N)cc1
InChIInChI=1S/C19H29N/c1-3-5-7-9-11-18(10-8-6-4-2)19-14-12-17(16-20)13-15-19/h12-15,18H,3-11H2,1-2H3
InChIKeyGWISAVGSZOEDPT-UHFFFAOYSA-N
MW271.45 g/mol
LogP6.19
Rot. Bonds10

About 4-dodecan-6-ylbenzonitrile

4-dodecan-6-ylbenzonitrile (PubChem CID 143747223) has the molecular formula C19H29N and a molecular weight of 271.45 g/mol. Its IUPAC name is 4-dodecan-6-ylbenzonitrile.

Molecular Properties

Compound Name4-dodecan-6-ylbenzonitrile
PubChem CID143747223
Molecular FormulaC19H29N
Molecular Weight271.45 g/mol
Exact Mass271.23
IUPAC Name4-dodecan-6-ylbenzonitrile
SMILESCCCCCCC(CCCCC)c1ccc(C#N)cc1
InChIInChI=1S/C19H29N/c1-3-5-7-9-11-18(10-8-6-4-2)19-14-12-17(16-20)13-15-19/h12-15,18H,3-11H2,1-2H3
InChIKeyGWISAVGSZOEDPT-UHFFFAOYSA-N
XLogP6.19
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500271.45
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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4-heptylbenzonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-dodecan-6-ylbenzonitrile?
The IUPAC name of 4-dodecan-6-ylbenzonitrile (CID 143747223) is 4-dodecan-6-ylbenzonitrile.
What is the SMILES notation for 4-dodecan-6-ylbenzonitrile?
The canonical SMILES for 4-dodecan-6-ylbenzonitrile is CCCCCCC(CCCCC)c1ccc(C#N)cc1.
What is the InChIKey of 4-dodecan-6-ylbenzonitrile?
The InChIKey is GWISAVGSZOEDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N/c1-3-5-7-9-11-18(10-8-6-4-2)19-14-12-17(16-20)13-15-19/h12-15,18H,3-11H2,1-2H3.
What are the key properties of 4-dodecan-6-ylbenzonitrile?
4-dodecan-6-ylbenzonitrile has a molecular weight of 271.45 g/mol, XLogP of 6.19, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dodecan-6-ylbenzonitrile is sourced from PubChem (CID 143747223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).