methyl 12-azido-3-oxododecanoate

C13H23N3O3 — CID 166511245

IUPACmethyl 12-azido-3-oxododecanoate
SMILESCOC(=O)CC(=O)CCCCCCCCCN=[N+]=[N-]
InChIInChI=1S/C13H23N3O3/c1-19-13(18)11-12(17)9-7-5-3-2-4-6-8-10-15-16-14/h2-11H2,1H3
InChIKeyRCPLKEKARIDSJP-UHFFFAOYSA-N
MW269.34 g/mol
LogP3.55
Rot. Bonds12

About methyl 12-azido-3-oxododecanoate

methyl 12-azido-3-oxododecanoate (PubChem CID 166511245) has the molecular formula C13H23N3O3 and a molecular weight of 269.34 g/mol. Its IUPAC name is methyl 12-azido-3-oxododecanoate.

Molecular Properties

Compound Namemethyl 12-azido-3-oxododecanoate
PubChem CID166511245
Molecular FormulaC13H23N3O3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Namemethyl 12-azido-3-oxododecanoate
SMILESCOC(=O)CC(=O)CCCCCCCCCN=[N+]=[N-]
InChIInChI=1S/C13H23N3O3/c1-19-13(18)11-12(17)9-7-5-3-2-4-6-8-10-15-16-14/h2-11H2,1H3
InChIKeyRCPLKEKARIDSJP-UHFFFAOYSA-N
XLogP3.55
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.55
H-Bond Donors ≤ 50
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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

14-azidotetradecane-2,5-dione
CID 135040428
16-azidohexadecan-2-one
CID 56624829
6-azido-N-methylhexanamide
CID 130188396
6-azido-N-propan-2-ylhexanamide
CID 151413918
15-azidopentadecanoyl hexadecanoate
CID 123227762
(2,3,4,5,6-pentafluorophenyl) 6-azidohexanoate
CID 163715517
copper methyl 3-oxoicosanoate
CID 158027661
[2,3,4,5,6-pentakis(11-azidoundecanoyloxy)cyclohexyl] 11-azidoundecanoate
CID 102393083
9-azidononanoic acid
CID 15230549
methyl 3,5-dioxohexadecanoate
CID 11403794
6-azidohexanoyl chloride
CID 14580383
(2-oxopentylamino) 5-azidopentanoate
CID 118680626

Frequently Asked Questions

What is the IUPAC name of methyl 12-azido-3-oxododecanoate?
The IUPAC name of methyl 12-azido-3-oxododecanoate (CID 166511245) is methyl 12-azido-3-oxododecanoate.
What is the SMILES notation for methyl 12-azido-3-oxododecanoate?
The canonical SMILES for methyl 12-azido-3-oxododecanoate is COC(=O)CC(=O)CCCCCCCCCN=[N+]=[N-].
What is the InChIKey of methyl 12-azido-3-oxododecanoate?
The InChIKey is RCPLKEKARIDSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3/c1-19-13(18)11-12(17)9-7-5-3-2-4-6-8-10-15-16-14/h2-11H2,1H3.
What are the key properties of methyl 12-azido-3-oxododecanoate?
methyl 12-azido-3-oxododecanoate has a molecular weight of 269.34 g/mol, XLogP of 3.55, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 12-azido-3-oxododecanoate is sourced from PubChem (CID 166511245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).