16-(2H-tetrazol-5-yl)hexadecan-4-one

C17H32N4O — CID 174626469

IUPAC16-(2H-tetrazol-5-yl)hexadecan-4-one
SMILESCCCC(=O)CCCCCCCCCCCCc1nn[nH]n1
InChIInChI=1S/C17H32N4O/c1-2-13-16(22)14-11-9-7-5-3-4-6-8-10-12-15-17-18-20-21-19-17/h2-15H2,1H3,(H,18,19,20,21)
InChIKeyIBYXYFWKBXWVCR-UHFFFAOYSA-N
MW308.47 g/mol
LogP4.40
Rot. Bonds15

About 16-(2H-tetrazol-5-yl)hexadecan-4-one

16-(2H-tetrazol-5-yl)hexadecan-4-one (PubChem CID 174626469) has the molecular formula C17H32N4O and a molecular weight of 308.47 g/mol. Its IUPAC name is 16-(2H-tetrazol-5-yl)hexadecan-4-one.

Molecular Properties

Compound Name16-(2H-tetrazol-5-yl)hexadecan-4-one
PubChem CID174626469
Molecular FormulaC17H32N4O
Molecular Weight308.47 g/mol
Exact Mass308.26
IUPAC Name16-(2H-tetrazol-5-yl)hexadecan-4-one
SMILESCCCC(=O)CCCCCCCCCCCCc1nn[nH]n1
InChIInChI=1S/C17H32N4O/c1-2-13-16(22)14-11-9-7-5-3-4-6-8-10-12-15-17-18-20-21-19-17/h2-15H2,1H3,(H,18,19,20,21)
InChIKeyIBYXYFWKBXWVCR-UHFFFAOYSA-N
XLogP4.40
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 54.40
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 16-(2H-tetrazol-5-yl)hexadecan-4-one?
The IUPAC name of 16-(2H-tetrazol-5-yl)hexadecan-4-one (CID 174626469) is 16-(2H-tetrazol-5-yl)hexadecan-4-one.
What is the SMILES notation for 16-(2H-tetrazol-5-yl)hexadecan-4-one?
The canonical SMILES for 16-(2H-tetrazol-5-yl)hexadecan-4-one is CCCC(=O)CCCCCCCCCCCCc1nn[nH]n1.
What is the InChIKey of 16-(2H-tetrazol-5-yl)hexadecan-4-one?
The InChIKey is IBYXYFWKBXWVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O/c1-2-13-16(22)14-11-9-7-5-3-4-6-8-10-12-15-17-18-20-21-19-17/h2-15H2,1H3,(H,18,19,20,21).
What are the key properties of 16-(2H-tetrazol-5-yl)hexadecan-4-one?
16-(2H-tetrazol-5-yl)hexadecan-4-one has a molecular weight of 308.47 g/mol, XLogP of 4.40, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(2H-tetrazol-5-yl)hexadecan-4-one is sourced from PubChem (CID 174626469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).