cyclohexanone;ethyl formate

C9H16O3 — CID 134360751

IUPACcyclohexanone;ethyl formate
SMILESCCOC=O.O=C1CCCCC1
InChIInChI=1S/C6H10O.C3H6O2/c7-6-4-2-1-3-5-6;1-2-5-3-4/h1-5H2;3H,2H2,1H3
InChIKeyANNUBWNRUPBBFN-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.70
Rot. Bonds2

About cyclohexanone;ethyl formate

cyclohexanone;ethyl formate (PubChem CID 134360751) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is cyclohexanone;ethyl formate.

Molecular Properties

Compound Namecyclohexanone;ethyl formate
PubChem CID134360751
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Namecyclohexanone;ethyl formate
SMILESCCOC=O.O=C1CCCCC1
InChIInChI=1S/C6H10O.C3H6O2/c7-6-4-2-1-3-5-6;1-2-5-3-4/h1-5H2;3H,2H2,1H3
InChIKeyANNUBWNRUPBBFN-UHFFFAOYSA-N
XLogP1.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexanone;ethyl formate?
The IUPAC name of cyclohexanone;ethyl formate (CID 134360751) is cyclohexanone;ethyl formate.
What is the SMILES notation for cyclohexanone;ethyl formate?
The canonical SMILES for cyclohexanone;ethyl formate is CCOC=O.O=C1CCCCC1.
What is the InChIKey of cyclohexanone;ethyl formate?
The InChIKey is ANNUBWNRUPBBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O.C3H6O2/c7-6-4-2-1-3-5-6;1-2-5-3-4/h1-5H2;3H,2H2,1H3.
What are the key properties of cyclohexanone;ethyl formate?
cyclohexanone;ethyl formate has a molecular weight of 172.22 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanone;ethyl formate is sourced from PubChem (CID 134360751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).