cyclohexyl 4-azido-4-methylpentanoate

C12H21N3O2 — CID 122211555

IUPACcyclohexyl 4-azido-4-methylpentanoate
SMILESCC(C)(CCC(=O)OC1CCCCC1)N=[N+]=[N-]
InChIInChI=1S/C12H21N3O2/c1-12(2,14-15-13)9-8-11(16)17-10-6-4-3-5-7-10/h10H,3-9H2,1-2H3
InChIKeySBXQULIQQXVZIQ-UHFFFAOYSA-N
MW239.32 g/mol
LogP3.73
Rot. Bonds5

About cyclohexyl 4-azido-4-methylpentanoate

cyclohexyl 4-azido-4-methylpentanoate (PubChem CID 122211555) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is cyclohexyl 4-azido-4-methylpentanoate.

Molecular Properties

Compound Namecyclohexyl 4-azido-4-methylpentanoate
PubChem CID122211555
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Namecyclohexyl 4-azido-4-methylpentanoate
SMILESCC(C)(CCC(=O)OC1CCCCC1)N=[N+]=[N-]
InChIInChI=1S/C12H21N3O2/c1-12(2,14-15-13)9-8-11(16)17-10-6-4-3-5-7-10/h10H,3-9H2,1-2H3
InChIKeySBXQULIQQXVZIQ-UHFFFAOYSA-N
XLogP3.73
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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

dicyclohexyl pentanedioate
CID 15593941
cycloheptyl 6-amino-4,4-dimethylhexanoate
CID 65285477
copper;cyclohexyl butanoate
CID 67654151
cyclohexyl 6-cyclohexyloxy-6-sulfanylidenehexanoate
CID 155253391
potassium;cyclohexyl butanoate;hydride
CID 174359508
magnesium;cyclohexyl butanoate;hydride
CID 174620917
cyclopentadecyl 8-bromooctanoate
CID 171623648
6-cyclohexyloxy-6-oxohexanoic acid
CID 175099277
strontium;cyclohexyl butanoate;hydride
CID 173148532
cyclopentyl 3-cyclopentylpropanoate
CID 534685
cyclohexyl 2-tert-butylsulfanylacetate
CID 78840380
cyclooctyl 7-aminoheptanoate
CID 21259475

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 4-azido-4-methylpentanoate?
The IUPAC name of cyclohexyl 4-azido-4-methylpentanoate (CID 122211555) is cyclohexyl 4-azido-4-methylpentanoate.
What is the SMILES notation for cyclohexyl 4-azido-4-methylpentanoate?
The canonical SMILES for cyclohexyl 4-azido-4-methylpentanoate is CC(C)(CCC(=O)OC1CCCCC1)N=[N+]=[N-].
What is the InChIKey of cyclohexyl 4-azido-4-methylpentanoate?
The InChIKey is SBXQULIQQXVZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-12(2,14-15-13)9-8-11(16)17-10-6-4-3-5-7-10/h10H,3-9H2,1-2H3.
What are the key properties of cyclohexyl 4-azido-4-methylpentanoate?
cyclohexyl 4-azido-4-methylpentanoate has a molecular weight of 239.32 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 4-azido-4-methylpentanoate is sourced from PubChem (CID 122211555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).