1-(2-azidoethoxy)-7-methyloctan-4-one

C11H21N3O2 — CID 163475475

IUPAC1-(2-azidoethoxy)-7-methyloctan-4-one
SMILESCC(C)CCC(=O)CCCOCCN=[N+]=[N-]
InChIInChI=1S/C11H21N3O2/c1-10(2)5-6-11(15)4-3-8-16-9-7-13-14-12/h10H,3-9H2,1-2H3
InChIKeyWYQZHGNSPRWIMF-UHFFFAOYSA-N
MW227.31 g/mol
LogP3.10
Rot. Bonds10

About 1-(2-azidoethoxy)-7-methyloctan-4-one

1-(2-azidoethoxy)-7-methyloctan-4-one (PubChem CID 163475475) has the molecular formula C11H21N3O2 and a molecular weight of 227.31 g/mol. Its IUPAC name is 1-(2-azidoethoxy)-7-methyloctan-4-one.

Molecular Properties

Compound Name1-(2-azidoethoxy)-7-methyloctan-4-one
PubChem CID163475475
Molecular FormulaC11H21N3O2
Molecular Weight227.31 g/mol
Exact Mass227.16
IUPAC Name1-(2-azidoethoxy)-7-methyloctan-4-one
SMILESCC(C)CCC(=O)CCCOCCN=[N+]=[N-]
InChIInChI=1S/C11H21N3O2/c1-10(2)5-6-11(15)4-3-8-16-9-7-13-14-12/h10H,3-9H2,1-2H3
InChIKeyWYQZHGNSPRWIMF-UHFFFAOYSA-N
XLogP3.10
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 53.10
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

1-(2-azidoethoxy)-4-methylpentane
CID 130288053
1-azido-7-(7-azido-4-oxoheptoxy)heptan-4-one
CID 157229574
(4S)-10-[2-(2-azidoethoxy)ethoxy]-2-methyl-4-(propan-2-ylamino)decane-3,7-dione
CID 163764049
7-methyl-1-[2-[2-[2-(6-methyl-3-oxoheptoxy)ethoxy]ethoxy]ethoxy]octan-4-one
CID 157073137
1-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-7-trimethylsilylheptan-4-one
CID 161416676
5-(2-azidoethoxy)pentan-2-one
CID 167591449
1-(3-methylbutoxy)heptan-4-one
CID 61484387
14-methyl-1-(3-methylbutoxy)pentadecane-4,8-dione
CID 163560833
4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butan-2-one
CID 170113917
1,5-bis(2-azidoethoxy)pentane
CID 130260836
1-azido-3-(2-azidoethoxy)propane
CID 161084189
6-(3-methylbutoxy)-1-propan-2-yloxyhexan-3-one
CID 148918739

Frequently Asked Questions

What is the IUPAC name of 1-(2-azidoethoxy)-7-methyloctan-4-one?
The IUPAC name of 1-(2-azidoethoxy)-7-methyloctan-4-one (CID 163475475) is 1-(2-azidoethoxy)-7-methyloctan-4-one.
What is the SMILES notation for 1-(2-azidoethoxy)-7-methyloctan-4-one?
The canonical SMILES for 1-(2-azidoethoxy)-7-methyloctan-4-one is CC(C)CCC(=O)CCCOCCN=[N+]=[N-].
What is the InChIKey of 1-(2-azidoethoxy)-7-methyloctan-4-one?
The InChIKey is WYQZHGNSPRWIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2/c1-10(2)5-6-11(15)4-3-8-16-9-7-13-14-12/h10H,3-9H2,1-2H3.
What are the key properties of 1-(2-azidoethoxy)-7-methyloctan-4-one?
1-(2-azidoethoxy)-7-methyloctan-4-one has a molecular weight of 227.31 g/mol, XLogP of 3.10, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-azidoethoxy)-7-methyloctan-4-one is sourced from PubChem (CID 163475475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).