1-[1-(3,3-dimethylcyclohexyl)ethoxy]propan-2-one

C13H24O2 — CID 19809719

IUPAC1-[1-(3,3-dimethylcyclohexyl)ethoxy]propan-2-one
SMILESCC(=O)COC(C)C1CCCC(C)(C)C1
InChIInChI=1S/C13H24O2/c1-10(14)9-15-11(2)12-6-5-7-13(3,4)8-12/h11-12H,5-9H2,1-4H3
InChIKeyCXJPWKCEMNGLED-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.20
Rot. Bonds4

About 1-[1-(3,3-dimethylcyclohexyl)ethoxy]propan-2-one

1-[1-(3,3-dimethylcyclohexyl)ethoxy]propan-2-one (PubChem CID 19809719) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is 1-[1-(3,3-dimethylcyclohexyl)ethoxy]propan-2-one.

Molecular Properties

Compound Name1-[1-(3,3-dimethylcyclohexyl)ethoxy]propan-2-one
PubChem CID19809719
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name1-[1-(3,3-dimethylcyclohexyl)ethoxy]propan-2-one
SMILESCC(=O)COC(C)C1CCCC(C)(C)C1
InChIInChI=1S/C13H24O2/c1-10(14)9-15-11(2)12-6-5-7-13(3,4)8-12/h11-12H,5-9H2,1-4H3
InChIKeyCXJPWKCEMNGLED-UHFFFAOYSA-N
XLogP3.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,3-dimethylcyclohexyl)ethoxy]propan-2-one?
The IUPAC name of 1-[1-(3,3-dimethylcyclohexyl)ethoxy]propan-2-one (CID 19809719) is 1-[1-(3,3-dimethylcyclohexyl)ethoxy]propan-2-one.
What is the SMILES notation for 1-[1-(3,3-dimethylcyclohexyl)ethoxy]propan-2-one?
The canonical SMILES for 1-[1-(3,3-dimethylcyclohexyl)ethoxy]propan-2-one is CC(=O)COC(C)C1CCCC(C)(C)C1.
What is the InChIKey of 1-[1-(3,3-dimethylcyclohexyl)ethoxy]propan-2-one?
The InChIKey is CXJPWKCEMNGLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-10(14)9-15-11(2)12-6-5-7-13(3,4)8-12/h11-12H,5-9H2,1-4H3.
What are the key properties of 1-[1-(3,3-dimethylcyclohexyl)ethoxy]propan-2-one?
1-[1-(3,3-dimethylcyclohexyl)ethoxy]propan-2-one has a molecular weight of 212.33 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,3-dimethylcyclohexyl)ethoxy]propan-2-one is sourced from PubChem (CID 19809719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).