propyl 4-(2-ethyl-5-methylcyclohexyl)-4-oxobutanoate

C16H28O3 — CID 19743309

IUPACpropyl 4-(2-ethyl-5-methylcyclohexyl)-4-oxobutanoate
SMILESCCCOC(=O)CCC(=O)C1CC(C)CCC1CC
InChIInChI=1S/C16H28O3/c1-4-10-19-16(18)9-8-15(17)14-11-12(3)6-7-13(14)5-2/h12-14H,4-11H2,1-3H3
InChIKeyFGCOQMUHHRYAIV-UHFFFAOYSA-N
MW268.40 g/mol
LogP3.75
Rot. Bonds7

About propyl 4-(2-ethyl-5-methylcyclohexyl)-4-oxobutanoate

propyl 4-(2-ethyl-5-methylcyclohexyl)-4-oxobutanoate (PubChem CID 19743309) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is propyl 4-(2-ethyl-5-methylcyclohexyl)-4-oxobutanoate.

Molecular Properties

Compound Namepropyl 4-(2-ethyl-5-methylcyclohexyl)-4-oxobutanoate
PubChem CID19743309
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Namepropyl 4-(2-ethyl-5-methylcyclohexyl)-4-oxobutanoate
SMILESCCCOC(=O)CCC(=O)C1CC(C)CCC1CC
InChIInChI=1S/C16H28O3/c1-4-10-19-16(18)9-8-15(17)14-11-12(3)6-7-13(14)5-2/h12-14H,4-11H2,1-3H3
InChIKeyFGCOQMUHHRYAIV-UHFFFAOYSA-N
XLogP3.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propyl 4-(2-ethyl-5-methylcyclohexyl)-4-oxobutanoate?
The IUPAC name of propyl 4-(2-ethyl-5-methylcyclohexyl)-4-oxobutanoate (CID 19743309) is propyl 4-(2-ethyl-5-methylcyclohexyl)-4-oxobutanoate.
What is the SMILES notation for propyl 4-(2-ethyl-5-methylcyclohexyl)-4-oxobutanoate?
The canonical SMILES for propyl 4-(2-ethyl-5-methylcyclohexyl)-4-oxobutanoate is CCCOC(=O)CCC(=O)C1CC(C)CCC1CC.
What is the InChIKey of propyl 4-(2-ethyl-5-methylcyclohexyl)-4-oxobutanoate?
The InChIKey is FGCOQMUHHRYAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3/c1-4-10-19-16(18)9-8-15(17)14-11-12(3)6-7-13(14)5-2/h12-14H,4-11H2,1-3H3.
What are the key properties of propyl 4-(2-ethyl-5-methylcyclohexyl)-4-oxobutanoate?
propyl 4-(2-ethyl-5-methylcyclohexyl)-4-oxobutanoate has a molecular weight of 268.40 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-(2-ethyl-5-methylcyclohexyl)-4-oxobutanoate is sourced from PubChem (CID 19743309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).