decyl 3,5-dinitrobenzoate

C17H24N2O6 — CID 528102

IUPACdecyl 3,5-dinitrobenzoate
SMILESCCCCCCCCCCOC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C17H24N2O6/c1-2-3-4-5-6-7-8-9-10-25-17(20)14-11-15(18(21)22)13-16(12-14)19(23)24/h11-13H,2-10H2,1H3
InChIKeyKFSXELPKFVNIRV-UHFFFAOYSA-N
MW352.39 g/mol
LogP4.80
Rot. Bonds12

About decyl 3,5-dinitrobenzoate

decyl 3,5-dinitrobenzoate (PubChem CID 528102) has the molecular formula C17H24N2O6 and a molecular weight of 352.39 g/mol. Its IUPAC name is decyl 3,5-dinitrobenzoate.

Molecular Properties

Compound Namedecyl 3,5-dinitrobenzoate
PubChem CID528102
Molecular FormulaC17H24N2O6
Molecular Weight352.39 g/mol
Exact Mass352.16
IUPAC Namedecyl 3,5-dinitrobenzoate
SMILESCCCCCCCCCCOC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C17H24N2O6/c1-2-3-4-5-6-7-8-9-10-25-17(20)14-11-15(18(21)22)13-16(12-14)19(23)24/h11-13H,2-10H2,1H3
InChIKeyKFSXELPKFVNIRV-UHFFFAOYSA-N
XLogP4.80
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.80
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 decyl 3,5-dinitrobenzoate?
The IUPAC name of decyl 3,5-dinitrobenzoate (CID 528102) is decyl 3,5-dinitrobenzoate.
What is the SMILES notation for decyl 3,5-dinitrobenzoate?
The canonical SMILES for decyl 3,5-dinitrobenzoate is CCCCCCCCCCOC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of decyl 3,5-dinitrobenzoate?
The InChIKey is KFSXELPKFVNIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O6/c1-2-3-4-5-6-7-8-9-10-25-17(20)14-11-15(18(21)22)13-16(12-14)19(23)24/h11-13H,2-10H2,1H3.
What are the key properties of decyl 3,5-dinitrobenzoate?
decyl 3,5-dinitrobenzoate has a molecular weight of 352.39 g/mol, XLogP of 4.80, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 3,5-dinitrobenzoate is sourced from PubChem (CID 528102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).