decyl 4-azidobenzoate

C17H25N3O2 — CID 141242646

IUPACdecyl 4-azidobenzoate
SMILESCCCCCCCCCCOC(=O)c1ccc(N=[N+]=[N-])cc1
InChIInChI=1S/C17H25N3O2/c1-2-3-4-5-6-7-8-9-14-22-17(21)15-10-12-16(13-11-15)19-20-18/h10-13H,2-9,14H2,1H3
InChIKeyUIJNMHXSJAPRJA-UHFFFAOYSA-N
MW303.41 g/mol
LogP5.93
Rot. Bonds11

About decyl 4-azidobenzoate

decyl 4-azidobenzoate (PubChem CID 141242646) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is decyl 4-azidobenzoate.

Molecular Properties

Compound Namedecyl 4-azidobenzoate
PubChem CID141242646
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Namedecyl 4-azidobenzoate
SMILESCCCCCCCCCCOC(=O)c1ccc(N=[N+]=[N-])cc1
InChIInChI=1S/C17H25N3O2/c1-2-3-4-5-6-7-8-9-14-22-17(21)15-10-12-16(13-11-15)19-20-18/h10-13H,2-9,14H2,1H3
InChIKeyUIJNMHXSJAPRJA-UHFFFAOYSA-N
XLogP5.93
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.41
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

pentyl 4-azidobenzoate
CID 141242648
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
tridecyl 4-tert-butylbenzoate
CID 91724016
pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354
triacontyl 4-methylbenzoate
CID 151561667
tetradecyl 4-aminobenzoate
CID 66970570
pentyl 4-isocyanatobenzoate
CID 169354455
dodecyl 4-[2-[4-[4-[2-(4-dodecoxycarbonylphenyl)-2-oxoacetyl]benzoyl]oxycarbonylphenyl]-2-oxoacetyl]benzoate
CID 57191655
butane;docosyl 4-hydroxybenzoate
CID 175271638
octadecyl 4-bromobenzoate
CID 543643

Frequently Asked Questions

What is the IUPAC name of decyl 4-azidobenzoate?
The IUPAC name of decyl 4-azidobenzoate (CID 141242646) is decyl 4-azidobenzoate.
What is the SMILES notation for decyl 4-azidobenzoate?
The canonical SMILES for decyl 4-azidobenzoate is CCCCCCCCCCOC(=O)c1ccc(N=[N+]=[N-])cc1.
What is the InChIKey of decyl 4-azidobenzoate?
The InChIKey is UIJNMHXSJAPRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-2-3-4-5-6-7-8-9-14-22-17(21)15-10-12-16(13-11-15)19-20-18/h10-13H,2-9,14H2,1H3.
What are the key properties of decyl 4-azidobenzoate?
decyl 4-azidobenzoate has a molecular weight of 303.41 g/mol, XLogP of 5.93, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 4-azidobenzoate is sourced from PubChem (CID 141242646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).