cyclohexyl 2-cyclohexyl-2-oxoacetate

C14H22O3 — CID 57066474

IUPACcyclohexyl 2-cyclohexyl-2-oxoacetate
SMILESO=C(OC1CCCCC1)C(=O)C1CCCCC1
InChIInChI=1S/C14H22O3/c15-13(11-7-3-1-4-8-11)14(16)17-12-9-5-2-6-10-12/h11-12H,1-10H2
InChIKeyJWWODJZIVJNVSM-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.01
Rot. Bonds3

About cyclohexyl 2-cyclohexyl-2-oxoacetate

cyclohexyl 2-cyclohexyl-2-oxoacetate (PubChem CID 57066474) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is cyclohexyl 2-cyclohexyl-2-oxoacetate.

Molecular Properties

Compound Namecyclohexyl 2-cyclohexyl-2-oxoacetate
PubChem CID57066474
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Namecyclohexyl 2-cyclohexyl-2-oxoacetate
SMILESO=C(OC1CCCCC1)C(=O)C1CCCCC1
InChIInChI=1S/C14H22O3/c15-13(11-7-3-1-4-8-11)14(16)17-12-9-5-2-6-10-12/h11-12H,1-10H2
InChIKeyJWWODJZIVJNVSM-UHFFFAOYSA-N
XLogP3.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-cyclohexyl-2-oxoacetate?
The IUPAC name of cyclohexyl 2-cyclohexyl-2-oxoacetate (CID 57066474) is cyclohexyl 2-cyclohexyl-2-oxoacetate.
What is the SMILES notation for cyclohexyl 2-cyclohexyl-2-oxoacetate?
The canonical SMILES for cyclohexyl 2-cyclohexyl-2-oxoacetate is O=C(OC1CCCCC1)C(=O)C1CCCCC1.
What is the InChIKey of cyclohexyl 2-cyclohexyl-2-oxoacetate?
The InChIKey is JWWODJZIVJNVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c15-13(11-7-3-1-4-8-11)14(16)17-12-9-5-2-6-10-12/h11-12H,1-10H2.
What are the key properties of cyclohexyl 2-cyclohexyl-2-oxoacetate?
cyclohexyl 2-cyclohexyl-2-oxoacetate has a molecular weight of 238.33 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-cyclohexyl-2-oxoacetate is sourced from PubChem (CID 57066474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).