tetradecyl 3,5-dinitrobenzoate

C21H32N2O6 — CID 538195

IUPACtetradecyl 3,5-dinitrobenzoate
SMILESCCCCCCCCCCCCCCOC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C21H32N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-29-21(24)18-15-19(22(25)26)17-20(16-18)23(27)28/h15-17H,2-14H2,1H3
InChIKeyVXJITDSTVSJKRQ-UHFFFAOYSA-N
MW408.50 g/mol
LogP6.36
Rot. Bonds16

About tetradecyl 3,5-dinitrobenzoate

tetradecyl 3,5-dinitrobenzoate (PubChem CID 538195) has the molecular formula C21H32N2O6 and a molecular weight of 408.50 g/mol. Its IUPAC name is tetradecyl 3,5-dinitrobenzoate.

Molecular Properties

Compound Nametetradecyl 3,5-dinitrobenzoate
PubChem CID538195
Molecular FormulaC21H32N2O6
Molecular Weight408.50 g/mol
Exact Mass408.23
IUPAC Nametetradecyl 3,5-dinitrobenzoate
SMILESCCCCCCCCCCCCCCOC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C21H32N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-29-21(24)18-15-19(22(25)26)17-20(16-18)23(27)28/h15-17H,2-14H2,1H3
InChIKeyVXJITDSTVSJKRQ-UHFFFAOYSA-N
XLogP6.36
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.50
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetradecyl 3,5-dinitrobenzoate?
The IUPAC name of tetradecyl 3,5-dinitrobenzoate (CID 538195) is tetradecyl 3,5-dinitrobenzoate.
What is the SMILES notation for tetradecyl 3,5-dinitrobenzoate?
The canonical SMILES for tetradecyl 3,5-dinitrobenzoate is CCCCCCCCCCCCCCOC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of tetradecyl 3,5-dinitrobenzoate?
The InChIKey is VXJITDSTVSJKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-29-21(24)18-15-19(22(25)26)17-20(16-18)23(27)28/h15-17H,2-14H2,1H3.
What are the key properties of tetradecyl 3,5-dinitrobenzoate?
tetradecyl 3,5-dinitrobenzoate has a molecular weight of 408.50 g/mol, XLogP of 6.36, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 3,5-dinitrobenzoate is sourced from PubChem (CID 538195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).