1-(3-methoxycyclohexyl)oxy-3-methylbutan-2-one

C12H22O3 — CID 79396046

IUPAC1-(3-methoxycyclohexyl)oxy-3-methylbutan-2-one
SMILESCOC1CCCC(OCC(=O)C(C)C)C1
InChIInChI=1S/C12H22O3/c1-9(2)12(13)8-15-11-6-4-5-10(7-11)14-3/h9-11H,4-8H2,1-3H3
InChIKeyHSFIAWCKZDOWNH-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.19
Rot. Bonds5

About 1-(3-methoxycyclohexyl)oxy-3-methylbutan-2-one

1-(3-methoxycyclohexyl)oxy-3-methylbutan-2-one (PubChem CID 79396046) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 1-(3-methoxycyclohexyl)oxy-3-methylbutan-2-one.

Molecular Properties

Compound Name1-(3-methoxycyclohexyl)oxy-3-methylbutan-2-one
PubChem CID79396046
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name1-(3-methoxycyclohexyl)oxy-3-methylbutan-2-one
SMILESCOC1CCCC(OCC(=O)C(C)C)C1
InChIInChI=1S/C12H22O3/c1-9(2)12(13)8-15-11-6-4-5-10(7-11)14-3/h9-11H,4-8H2,1-3H3
InChIKeyHSFIAWCKZDOWNH-UHFFFAOYSA-N
XLogP2.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxycyclohexyl)oxy-3-methylbutan-2-one?
The IUPAC name of 1-(3-methoxycyclohexyl)oxy-3-methylbutan-2-one (CID 79396046) is 1-(3-methoxycyclohexyl)oxy-3-methylbutan-2-one.
What is the SMILES notation for 1-(3-methoxycyclohexyl)oxy-3-methylbutan-2-one?
The canonical SMILES for 1-(3-methoxycyclohexyl)oxy-3-methylbutan-2-one is COC1CCCC(OCC(=O)C(C)C)C1.
What is the InChIKey of 1-(3-methoxycyclohexyl)oxy-3-methylbutan-2-one?
The InChIKey is HSFIAWCKZDOWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-9(2)12(13)8-15-11-6-4-5-10(7-11)14-3/h9-11H,4-8H2,1-3H3.
What are the key properties of 1-(3-methoxycyclohexyl)oxy-3-methylbutan-2-one?
1-(3-methoxycyclohexyl)oxy-3-methylbutan-2-one has a molecular weight of 214.30 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxycyclohexyl)oxy-3-methylbutan-2-one is sourced from PubChem (CID 79396046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).