2-azido-7-ethoxy-7-oxoheptanoic acid

C9H15N3O4 — CID 139368374

IUPAC2-azido-7-ethoxy-7-oxoheptanoic acid
SMILESCCOC(=O)CCCCC(N=[N+]=[N-])C(=O)O
InChIInChI=1S/C9H15N3O4/c1-2-16-8(13)6-4-3-5-7(9(14)15)11-12-10/h7H,2-6H2,1H3,(H,14,15)
InChIKeyNAOHZQLJADTJQB-UHFFFAOYSA-N
MW229.24 g/mol
LogP1.87
Rot. Bonds8

About 2-azido-7-ethoxy-7-oxoheptanoic acid

2-azido-7-ethoxy-7-oxoheptanoic acid (PubChem CID 139368374) has the molecular formula C9H15N3O4 and a molecular weight of 229.24 g/mol. Its IUPAC name is 2-azido-7-ethoxy-7-oxoheptanoic acid.

Molecular Properties

Compound Name2-azido-7-ethoxy-7-oxoheptanoic acid
PubChem CID139368374
Molecular FormulaC9H15N3O4
Molecular Weight229.24 g/mol
Exact Mass229.11
IUPAC Name2-azido-7-ethoxy-7-oxoheptanoic acid
SMILESCCOC(=O)CCCCC(N=[N+]=[N-])C(=O)O
InChIInChI=1S/C9H15N3O4/c1-2-16-8(13)6-4-3-5-7(9(14)15)11-12-10/h7H,2-6H2,1H3,(H,14,15)
InChIKeyNAOHZQLJADTJQB-UHFFFAOYSA-N
XLogP1.87
TPSA112.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(2R)-2-azido-6-bromohexanoic acid
CID 11064392
diethyl hexanedioate
CID 160747628
2-bromo-20-ethoxy-20-oxoicosanoic acid
CID 175399012
diethyl icosanedioate
CID 5058538
ethyl 17-methyloctadecanoate
CID 122524767
bismuthane;ethyl 6-methylheptanoate
CID 175540267
ethyl 8,8-dichlorooctanoate
CID 141168236
ethyl (5R)-5-azido-5-(4-methyl-1,3-dioxetan-2-yl)pentanoate
CID 71048466
ethyl 5-azidopentanoate;prop-1-yne
CID 167542550
ethyl 7,7-dihydroxy-6-oxoheptanoate
CID 11844839
ethyl 6-bromo-6-chlorohexanoate
CID 126750631
diethyl 4-methylhexadecanedioate
CID 87116556

Frequently Asked Questions

What is the IUPAC name of 2-azido-7-ethoxy-7-oxoheptanoic acid?
The IUPAC name of 2-azido-7-ethoxy-7-oxoheptanoic acid (CID 139368374) is 2-azido-7-ethoxy-7-oxoheptanoic acid.
What is the SMILES notation for 2-azido-7-ethoxy-7-oxoheptanoic acid?
The canonical SMILES for 2-azido-7-ethoxy-7-oxoheptanoic acid is CCOC(=O)CCCCC(N=[N+]=[N-])C(=O)O.
What is the InChIKey of 2-azido-7-ethoxy-7-oxoheptanoic acid?
The InChIKey is NAOHZQLJADTJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O4/c1-2-16-8(13)6-4-3-5-7(9(14)15)11-12-10/h7H,2-6H2,1H3,(H,14,15).
What are the key properties of 2-azido-7-ethoxy-7-oxoheptanoic acid?
2-azido-7-ethoxy-7-oxoheptanoic acid has a molecular weight of 229.24 g/mol, XLogP of 1.87, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-7-ethoxy-7-oxoheptanoic acid is sourced from PubChem (CID 139368374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).