cyclododecanone;diethylboranyl acetate

C18H35BO3 — CID 70635302

IUPACcyclododecanone;diethylboranyl acetate
SMILESCCB(CC)OC(C)=O.O=C1CCCCCCCCCCC1
InChIInChI=1S/C12H22O.C6H13BO2/c13-12-10-8-6-4-2-1-3-5-7-9-11-12;1-4-7(5-2)9-6(3)8/h1-11H2;4-5H2,1-3H3
InChIKeyKVWVRSLKFOJQOV-UHFFFAOYSA-N
MW310.29 g/mol
LogP5.44
Rot. Bonds3

About cyclododecanone;diethylboranyl acetate

cyclododecanone;diethylboranyl acetate (PubChem CID 70635302) has the molecular formula C18H35BO3 and a molecular weight of 310.29 g/mol. Its IUPAC name is cyclododecanone;diethylboranyl acetate.

Molecular Properties

Compound Namecyclododecanone;diethylboranyl acetate
PubChem CID70635302
Molecular FormulaC18H35BO3
Molecular Weight310.29 g/mol
Exact Mass310.27
IUPAC Namecyclododecanone;diethylboranyl acetate
SMILESCCB(CC)OC(C)=O.O=C1CCCCCCCCCCC1
InChIInChI=1S/C12H22O.C6H13BO2/c13-12-10-8-6-4-2-1-3-5-7-9-11-12;1-4-7(5-2)9-6(3)8/h1-11H2;4-5H2,1-3H3
InChIKeyKVWVRSLKFOJQOV-UHFFFAOYSA-N
XLogP5.44
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.29
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclododecanone;diethylboranyl acetate?
The IUPAC name of cyclododecanone;diethylboranyl acetate (CID 70635302) is cyclododecanone;diethylboranyl acetate.
What is the SMILES notation for cyclododecanone;diethylboranyl acetate?
The canonical SMILES for cyclododecanone;diethylboranyl acetate is CCB(CC)OC(C)=O.O=C1CCCCCCCCCCC1.
What is the InChIKey of cyclododecanone;diethylboranyl acetate?
The InChIKey is KVWVRSLKFOJQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O.C6H13BO2/c13-12-10-8-6-4-2-1-3-5-7-9-11-12;1-4-7(5-2)9-6(3)8/h1-11H2;4-5H2,1-3H3.
What are the key properties of cyclododecanone;diethylboranyl acetate?
cyclododecanone;diethylboranyl acetate has a molecular weight of 310.29 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclododecanone;diethylboranyl acetate is sourced from PubChem (CID 70635302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).