benzyl 2-cyclohexyl-2-oxoacetate

C15H18O3 — CID 16726585

IUPACbenzyl 2-cyclohexyl-2-oxoacetate
SMILESO=C(OCc1ccccc1)C(=O)C1CCCCC1
InChIInChI=1S/C15H18O3/c16-14(13-9-5-2-6-10-13)15(17)18-11-12-7-3-1-4-8-12/h1,3-4,7-8,13H,2,5-6,9-11H2
InChIKeyHBZRVJBTTAOGSB-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.88
Rot. Bonds4

About benzyl 2-cyclohexyl-2-oxoacetate

benzyl 2-cyclohexyl-2-oxoacetate (PubChem CID 16726585) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is benzyl 2-cyclohexyl-2-oxoacetate.

Molecular Properties

Compound Namebenzyl 2-cyclohexyl-2-oxoacetate
PubChem CID16726585
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Namebenzyl 2-cyclohexyl-2-oxoacetate
SMILESO=C(OCc1ccccc1)C(=O)C1CCCCC1
InChIInChI=1S/C15H18O3/c16-14(13-9-5-2-6-10-13)15(17)18-11-12-7-3-1-4-8-12/h1,3-4,7-8,13H,2,5-6,9-11H2
InChIKeyHBZRVJBTTAOGSB-UHFFFAOYSA-N
XLogP2.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.88
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 benzyl 2-cyclohexyl-2-oxoacetate?
The IUPAC name of benzyl 2-cyclohexyl-2-oxoacetate (CID 16726585) is benzyl 2-cyclohexyl-2-oxoacetate.
What is the SMILES notation for benzyl 2-cyclohexyl-2-oxoacetate?
The canonical SMILES for benzyl 2-cyclohexyl-2-oxoacetate is O=C(OCc1ccccc1)C(=O)C1CCCCC1.
What is the InChIKey of benzyl 2-cyclohexyl-2-oxoacetate?
The InChIKey is HBZRVJBTTAOGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c16-14(13-9-5-2-6-10-13)15(17)18-11-12-7-3-1-4-8-12/h1,3-4,7-8,13H,2,5-6,9-11H2.
What are the key properties of benzyl 2-cyclohexyl-2-oxoacetate?
benzyl 2-cyclohexyl-2-oxoacetate has a molecular weight of 246.31 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-cyclohexyl-2-oxoacetate is sourced from PubChem (CID 16726585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).