ethyl 8-cyclohexyl-8-oxooctanoate

C16H28O3 — CID 24727431

IUPACethyl 8-cyclohexyl-8-oxooctanoate
SMILESCCOC(=O)CCCCCCC(=O)C1CCCCC1
InChIInChI=1S/C16H28O3/c1-2-19-16(18)13-9-4-3-8-12-15(17)14-10-6-5-7-11-14/h14H,2-13H2,1H3
InChIKeyOQOPHDDUPFVFBB-UHFFFAOYSA-N
MW268.40 g/mol
LogP4.04
Rot. Bonds9

About ethyl 8-cyclohexyl-8-oxooctanoate

ethyl 8-cyclohexyl-8-oxooctanoate (PubChem CID 24727431) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is ethyl 8-cyclohexyl-8-oxooctanoate.

Molecular Properties

Compound Nameethyl 8-cyclohexyl-8-oxooctanoate
PubChem CID24727431
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Nameethyl 8-cyclohexyl-8-oxooctanoate
SMILESCCOC(=O)CCCCCCC(=O)C1CCCCC1
InChIInChI=1S/C16H28O3/c1-2-19-16(18)13-9-4-3-8-12-15(17)14-10-6-5-7-11-14/h14H,2-13H2,1H3
InChIKeyOQOPHDDUPFVFBB-UHFFFAOYSA-N
XLogP4.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-cyclohexyl-8-oxooctanoate?
The IUPAC name of ethyl 8-cyclohexyl-8-oxooctanoate (CID 24727431) is ethyl 8-cyclohexyl-8-oxooctanoate.
What is the SMILES notation for ethyl 8-cyclohexyl-8-oxooctanoate?
The canonical SMILES for ethyl 8-cyclohexyl-8-oxooctanoate is CCOC(=O)CCCCCCC(=O)C1CCCCC1.
What is the InChIKey of ethyl 8-cyclohexyl-8-oxooctanoate?
The InChIKey is OQOPHDDUPFVFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3/c1-2-19-16(18)13-9-4-3-8-12-15(17)14-10-6-5-7-11-14/h14H,2-13H2,1H3.
What are the key properties of ethyl 8-cyclohexyl-8-oxooctanoate?
ethyl 8-cyclohexyl-8-oxooctanoate has a molecular weight of 268.40 g/mol, XLogP of 4.04, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-cyclohexyl-8-oxooctanoate is sourced from PubChem (CID 24727431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).