cyclohexylmethyl 2-oxoacetate

C9H14O3 — CID 174782114

IUPACcyclohexylmethyl 2-oxoacetate
SMILESO=CC(=O)OCC1CCCCC1
InChIInChI=1S/C9H14O3/c10-6-9(11)12-7-8-4-2-1-3-5-8/h6,8H,1-5,7H2
InChIKeyNZJBZDAUZDOHHF-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.31
Rot. Bonds3

About cyclohexylmethyl 2-oxoacetate

cyclohexylmethyl 2-oxoacetate (PubChem CID 174782114) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is cyclohexylmethyl 2-oxoacetate.

Molecular Properties

Compound Namecyclohexylmethyl 2-oxoacetate
PubChem CID174782114
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Namecyclohexylmethyl 2-oxoacetate
SMILESO=CC(=O)OCC1CCCCC1
InChIInChI=1S/C9H14O3/c10-6-9(11)12-7-8-4-2-1-3-5-8/h6,8H,1-5,7H2
InChIKeyNZJBZDAUZDOHHF-UHFFFAOYSA-N
XLogP1.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl 2-oxoacetate?
The IUPAC name of cyclohexylmethyl 2-oxoacetate (CID 174782114) is cyclohexylmethyl 2-oxoacetate.
What is the SMILES notation for cyclohexylmethyl 2-oxoacetate?
The canonical SMILES for cyclohexylmethyl 2-oxoacetate is O=CC(=O)OCC1CCCCC1.
What is the InChIKey of cyclohexylmethyl 2-oxoacetate?
The InChIKey is NZJBZDAUZDOHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c10-6-9(11)12-7-8-4-2-1-3-5-8/h6,8H,1-5,7H2.
What are the key properties of cyclohexylmethyl 2-oxoacetate?
cyclohexylmethyl 2-oxoacetate has a molecular weight of 170.21 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl 2-oxoacetate is sourced from PubChem (CID 174782114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).