ethyl 4-oxo-5-(3,3,5-trimethylcyclohexyl)oxypentanoate

C16H28O4 — CID 103484900

IUPACethyl 4-oxo-5-(3,3,5-trimethylcyclohexyl)oxypentanoate
SMILESCCOC(=O)CCC(=O)COC1CC(C)CC(C)(C)C1
InChIInChI=1S/C16H28O4/c1-5-19-15(18)7-6-13(17)11-20-14-8-12(2)9-16(3,4)10-14/h12,14H,5-11H2,1-4H3
InChIKeyOWQNTVMIXUEJCW-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.13
Rot. Bonds7

About ethyl 4-oxo-5-(3,3,5-trimethylcyclohexyl)oxypentanoate

ethyl 4-oxo-5-(3,3,5-trimethylcyclohexyl)oxypentanoate (PubChem CID 103484900) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is ethyl 4-oxo-5-(3,3,5-trimethylcyclohexyl)oxypentanoate.

Molecular Properties

Compound Nameethyl 4-oxo-5-(3,3,5-trimethylcyclohexyl)oxypentanoate
PubChem CID103484900
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Nameethyl 4-oxo-5-(3,3,5-trimethylcyclohexyl)oxypentanoate
SMILESCCOC(=O)CCC(=O)COC1CC(C)CC(C)(C)C1
InChIInChI=1S/C16H28O4/c1-5-19-15(18)7-6-13(17)11-20-14-8-12(2)9-16(3,4)10-14/h12,14H,5-11H2,1-4H3
InChIKeyOWQNTVMIXUEJCW-UHFFFAOYSA-N
XLogP3.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-5-(3,3,5-trimethylcyclohexyl)oxypentanoate?
The IUPAC name of ethyl 4-oxo-5-(3,3,5-trimethylcyclohexyl)oxypentanoate (CID 103484900) is ethyl 4-oxo-5-(3,3,5-trimethylcyclohexyl)oxypentanoate.
What is the SMILES notation for ethyl 4-oxo-5-(3,3,5-trimethylcyclohexyl)oxypentanoate?
The canonical SMILES for ethyl 4-oxo-5-(3,3,5-trimethylcyclohexyl)oxypentanoate is CCOC(=O)CCC(=O)COC1CC(C)CC(C)(C)C1.
What is the InChIKey of ethyl 4-oxo-5-(3,3,5-trimethylcyclohexyl)oxypentanoate?
The InChIKey is OWQNTVMIXUEJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4/c1-5-19-15(18)7-6-13(17)11-20-14-8-12(2)9-16(3,4)10-14/h12,14H,5-11H2,1-4H3.
What are the key properties of ethyl 4-oxo-5-(3,3,5-trimethylcyclohexyl)oxypentanoate?
ethyl 4-oxo-5-(3,3,5-trimethylcyclohexyl)oxypentanoate has a molecular weight of 284.40 g/mol, XLogP of 3.13, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-5-(3,3,5-trimethylcyclohexyl)oxypentanoate is sourced from PubChem (CID 103484900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).