3-ethenyl-1-(2H-triazol-4-yl)hexadecan-2-one

C20H35N3O — CID 70516113

IUPAC3-ethenyl-1-(2H-triazol-4-yl)hexadecan-2-one
SMILESC=CC(CCCCCCCCCCCCC)C(=O)Cc1cn[nH]n1
InChIInChI=1S/C20H35N3O/c1-3-5-6-7-8-9-10-11-12-13-14-15-18(4-2)20(24)16-19-17-21-23-22-19/h4,17-18H,2-3,5-16H2,1H3,(H,21,22,23)
InChIKeyUYYKJXDDJMJSAO-UHFFFAOYSA-N
MW333.52 g/mol
LogP5.42
Rot. Bonds16

About 3-ethenyl-1-(2H-triazol-4-yl)hexadecan-2-one

3-ethenyl-1-(2H-triazol-4-yl)hexadecan-2-one (PubChem CID 70516113) has the molecular formula C20H35N3O and a molecular weight of 333.52 g/mol. Its IUPAC name is 3-ethenyl-1-(2H-triazol-4-yl)hexadecan-2-one.

Molecular Properties

Compound Name3-ethenyl-1-(2H-triazol-4-yl)hexadecan-2-one
PubChem CID70516113
Molecular FormulaC20H35N3O
Molecular Weight333.52 g/mol
Exact Mass333.28
IUPAC Name3-ethenyl-1-(2H-triazol-4-yl)hexadecan-2-one
SMILESC=CC(CCCCCCCCCCCCC)C(=O)Cc1cn[nH]n1
InChIInChI=1S/C20H35N3O/c1-3-5-6-7-8-9-10-11-12-13-14-15-18(4-2)20(24)16-19-17-21-23-22-19/h4,17-18H,2-3,5-16H2,1H3,(H,21,22,23)
InChIKeyUYYKJXDDJMJSAO-UHFFFAOYSA-N
XLogP5.42
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.52
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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methyl 2-ethenyloctanoate
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3-ethenylnonan-2-one;nonadecan-2-one
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2-(2H-triazol-4-yl)decan-3-one
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1-phenoxy-3-propyl-16-(2H-triazol-4-yl)hexadecan-2-one
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[(Z)-2-ethenylhexadec-9-enoyl] 2-ethenylhexadec-9-enoate
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1-butyl-3-[2-(2H-triazol-4-yl)ethyl]urea
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(2-oxopyrrolidin-3-yl) 2-ethenyloctadecanoate
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2-ethenyltridecanal
CID 88845496
N,N-dihexyl-2H-triazole-4-carboxamide
CID 112733489

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-1-(2H-triazol-4-yl)hexadecan-2-one?
The IUPAC name of 3-ethenyl-1-(2H-triazol-4-yl)hexadecan-2-one (CID 70516113) is 3-ethenyl-1-(2H-triazol-4-yl)hexadecan-2-one.
What is the SMILES notation for 3-ethenyl-1-(2H-triazol-4-yl)hexadecan-2-one?
The canonical SMILES for 3-ethenyl-1-(2H-triazol-4-yl)hexadecan-2-one is C=CC(CCCCCCCCCCCCC)C(=O)Cc1cn[nH]n1.
What is the InChIKey of 3-ethenyl-1-(2H-triazol-4-yl)hexadecan-2-one?
The InChIKey is UYYKJXDDJMJSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O/c1-3-5-6-7-8-9-10-11-12-13-14-15-18(4-2)20(24)16-19-17-21-23-22-19/h4,17-18H,2-3,5-16H2,1H3,(H,21,22,23).
What are the key properties of 3-ethenyl-1-(2H-triazol-4-yl)hexadecan-2-one?
3-ethenyl-1-(2H-triazol-4-yl)hexadecan-2-one has a molecular weight of 333.52 g/mol, XLogP of 5.42, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-1-(2H-triazol-4-yl)hexadecan-2-one is sourced from PubChem (CID 70516113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).