1-(1-ethoxy-3-methylcyclohexyl)-4-methoxy-2-methylbutan-1-one

C15H28O3 — CID 116749940

IUPAC1-(1-ethoxy-3-methylcyclohexyl)-4-methoxy-2-methylbutan-1-one
SMILESCCOC1(C(=O)C(C)CCOC)CCCC(C)C1
InChIInChI=1S/C15H28O3/c1-5-18-15(9-6-7-12(2)11-15)14(16)13(3)8-10-17-4/h12-13H,5-11H2,1-4H3
InChIKeyALYLOGWRWSFJFO-UHFFFAOYSA-N
MW256.39 g/mol
LogP3.21
Rot. Bonds7

About 1-(1-ethoxy-3-methylcyclohexyl)-4-methoxy-2-methylbutan-1-one

1-(1-ethoxy-3-methylcyclohexyl)-4-methoxy-2-methylbutan-1-one (PubChem CID 116749940) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is 1-(1-ethoxy-3-methylcyclohexyl)-4-methoxy-2-methylbutan-1-one.

Molecular Properties

Compound Name1-(1-ethoxy-3-methylcyclohexyl)-4-methoxy-2-methylbutan-1-one
PubChem CID116749940
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Name1-(1-ethoxy-3-methylcyclohexyl)-4-methoxy-2-methylbutan-1-one
SMILESCCOC1(C(=O)C(C)CCOC)CCCC(C)C1
InChIInChI=1S/C15H28O3/c1-5-18-15(9-6-7-12(2)11-15)14(16)13(3)8-10-17-4/h12-13H,5-11H2,1-4H3
InChIKeyALYLOGWRWSFJFO-UHFFFAOYSA-N
XLogP3.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethoxy-3-methylcyclohexyl)-4-methoxy-2-methylbutan-1-one?
The IUPAC name of 1-(1-ethoxy-3-methylcyclohexyl)-4-methoxy-2-methylbutan-1-one (CID 116749940) is 1-(1-ethoxy-3-methylcyclohexyl)-4-methoxy-2-methylbutan-1-one.
What is the SMILES notation for 1-(1-ethoxy-3-methylcyclohexyl)-4-methoxy-2-methylbutan-1-one?
The canonical SMILES for 1-(1-ethoxy-3-methylcyclohexyl)-4-methoxy-2-methylbutan-1-one is CCOC1(C(=O)C(C)CCOC)CCCC(C)C1.
What is the InChIKey of 1-(1-ethoxy-3-methylcyclohexyl)-4-methoxy-2-methylbutan-1-one?
The InChIKey is ALYLOGWRWSFJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O3/c1-5-18-15(9-6-7-12(2)11-15)14(16)13(3)8-10-17-4/h12-13H,5-11H2,1-4H3.
What are the key properties of 1-(1-ethoxy-3-methylcyclohexyl)-4-methoxy-2-methylbutan-1-one?
1-(1-ethoxy-3-methylcyclohexyl)-4-methoxy-2-methylbutan-1-one has a molecular weight of 256.39 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethoxy-3-methylcyclohexyl)-4-methoxy-2-methylbutan-1-one is sourced from PubChem (CID 116749940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).