ethyl 3-oxo-4-(3,3,5,5-tetramethylcyclohexyl)oxybutanoate

C16H28O4 — CID 69186825

IUPACethyl 3-oxo-4-(3,3,5,5-tetramethylcyclohexyl)oxybutanoate
SMILESCCOC(=O)CC(=O)COC1CC(C)(C)CC(C)(C)C1
InChIInChI=1S/C16H28O4/c1-6-19-14(18)7-12(17)10-20-13-8-15(2,3)11-16(4,5)9-13/h13H,6-11H2,1-5H3
InChIKeyMDNGCYGDHSFCMA-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.13
Rot. Bonds6

About ethyl 3-oxo-4-(3,3,5,5-tetramethylcyclohexyl)oxybutanoate

ethyl 3-oxo-4-(3,3,5,5-tetramethylcyclohexyl)oxybutanoate (PubChem CID 69186825) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is ethyl 3-oxo-4-(3,3,5,5-tetramethylcyclohexyl)oxybutanoate.

Molecular Properties

Compound Nameethyl 3-oxo-4-(3,3,5,5-tetramethylcyclohexyl)oxybutanoate
PubChem CID69186825
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Nameethyl 3-oxo-4-(3,3,5,5-tetramethylcyclohexyl)oxybutanoate
SMILESCCOC(=O)CC(=O)COC1CC(C)(C)CC(C)(C)C1
InChIInChI=1S/C16H28O4/c1-6-19-14(18)7-12(17)10-20-13-8-15(2,3)11-16(4,5)9-13/h13H,6-11H2,1-5H3
InChIKeyMDNGCYGDHSFCMA-UHFFFAOYSA-N
XLogP3.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-4-(3,3,5,5-tetramethylcyclohexyl)oxybutanoate?
The IUPAC name of ethyl 3-oxo-4-(3,3,5,5-tetramethylcyclohexyl)oxybutanoate (CID 69186825) is ethyl 3-oxo-4-(3,3,5,5-tetramethylcyclohexyl)oxybutanoate.
What is the SMILES notation for ethyl 3-oxo-4-(3,3,5,5-tetramethylcyclohexyl)oxybutanoate?
The canonical SMILES for ethyl 3-oxo-4-(3,3,5,5-tetramethylcyclohexyl)oxybutanoate is CCOC(=O)CC(=O)COC1CC(C)(C)CC(C)(C)C1.
What is the InChIKey of ethyl 3-oxo-4-(3,3,5,5-tetramethylcyclohexyl)oxybutanoate?
The InChIKey is MDNGCYGDHSFCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4/c1-6-19-14(18)7-12(17)10-20-13-8-15(2,3)11-16(4,5)9-13/h13H,6-11H2,1-5H3.
What are the key properties of ethyl 3-oxo-4-(3,3,5,5-tetramethylcyclohexyl)oxybutanoate?
ethyl 3-oxo-4-(3,3,5,5-tetramethylcyclohexyl)oxybutanoate has a molecular weight of 284.40 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-4-(3,3,5,5-tetramethylcyclohexyl)oxybutanoate is sourced from PubChem (CID 69186825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).