13-[4-(azidomethyl)phenyl]-13-oxotridecanoic acid

C20H29N3O3 — CID 157274025

IUPAC13-[4-(azidomethyl)phenyl]-13-oxotridecanoic acid
SMILES[N-]=[N+]=NCc1ccc(C(=O)CCCCCCCCCCCC(=O)O)cc1
InChIInChI=1S/C20H29N3O3/c21-23-22-16-17-12-14-18(15-13-17)19(24)10-8-6-4-2-1-3-5-7-9-11-20(25)26/h12-15H,1-11,16H2,(H,25,26)
InChIKeyXYVPPCJTPFVXOJ-UHFFFAOYSA-N
MW359.47 g/mol
LogP6.06
Rot. Bonds15

About 13-[4-(azidomethyl)phenyl]-13-oxotridecanoic acid

13-[4-(azidomethyl)phenyl]-13-oxotridecanoic acid (PubChem CID 157274025) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is 13-[4-(azidomethyl)phenyl]-13-oxotridecanoic acid.

Molecular Properties

Compound Name13-[4-(azidomethyl)phenyl]-13-oxotridecanoic acid
PubChem CID157274025
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Name13-[4-(azidomethyl)phenyl]-13-oxotridecanoic acid
SMILES[N-]=[N+]=NCc1ccc(C(=O)CCCCCCCCCCCC(=O)O)cc1
InChIInChI=1S/C20H29N3O3/c21-23-22-16-17-12-14-18(15-13-17)19(24)10-8-6-4-2-1-3-5-7-9-11-20(25)26/h12-15H,1-11,16H2,(H,25,26)
InChIKeyXYVPPCJTPFVXOJ-UHFFFAOYSA-N
XLogP6.06
TPSA103.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.47
LogP ≤ 56.06
H-Bond Donors ≤ 51
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

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Frequently Asked Questions

What is the IUPAC name of 13-[4-(azidomethyl)phenyl]-13-oxotridecanoic acid?
The IUPAC name of 13-[4-(azidomethyl)phenyl]-13-oxotridecanoic acid (CID 157274025) is 13-[4-(azidomethyl)phenyl]-13-oxotridecanoic acid.
What is the SMILES notation for 13-[4-(azidomethyl)phenyl]-13-oxotridecanoic acid?
The canonical SMILES for 13-[4-(azidomethyl)phenyl]-13-oxotridecanoic acid is [N-]=[N+]=NCc1ccc(C(=O)CCCCCCCCCCCC(=O)O)cc1.
What is the InChIKey of 13-[4-(azidomethyl)phenyl]-13-oxotridecanoic acid?
The InChIKey is XYVPPCJTPFVXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3/c21-23-22-16-17-12-14-18(15-13-17)19(24)10-8-6-4-2-1-3-5-7-9-11-20(25)26/h12-15H,1-11,16H2,(H,25,26).
What are the key properties of 13-[4-(azidomethyl)phenyl]-13-oxotridecanoic acid?
13-[4-(azidomethyl)phenyl]-13-oxotridecanoic acid has a molecular weight of 359.47 g/mol, XLogP of 6.06, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[4-(azidomethyl)phenyl]-13-oxotridecanoic acid is sourced from PubChem (CID 157274025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).