3-(2-methoxypropanoyl)-4-methylcyclohexan-1-one

C11H18O3 — CID 165496638

IUPAC3-(2-methoxypropanoyl)-4-methylcyclohexan-1-one
SMILESCOC(C)C(=O)C1CC(=O)CCC1C
InChIInChI=1S/C11H18O3/c1-7-4-5-9(12)6-10(7)11(13)8(2)14-3/h7-8,10H,4-6H2,1-3H3
InChIKeyAFFVLRNVPMTJJI-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.60
Rot. Bonds3

About 3-(2-methoxypropanoyl)-4-methylcyclohexan-1-one

3-(2-methoxypropanoyl)-4-methylcyclohexan-1-one (PubChem CID 165496638) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 3-(2-methoxypropanoyl)-4-methylcyclohexan-1-one.

Molecular Properties

Compound Name3-(2-methoxypropanoyl)-4-methylcyclohexan-1-one
PubChem CID165496638
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name3-(2-methoxypropanoyl)-4-methylcyclohexan-1-one
SMILESCOC(C)C(=O)C1CC(=O)CCC1C
InChIInChI=1S/C11H18O3/c1-7-4-5-9(12)6-10(7)11(13)8(2)14-3/h7-8,10H,4-6H2,1-3H3
InChIKeyAFFVLRNVPMTJJI-UHFFFAOYSA-N
XLogP1.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxypropanoyl)-4-methylcyclohexan-1-one?
The IUPAC name of 3-(2-methoxypropanoyl)-4-methylcyclohexan-1-one (CID 165496638) is 3-(2-methoxypropanoyl)-4-methylcyclohexan-1-one.
What is the SMILES notation for 3-(2-methoxypropanoyl)-4-methylcyclohexan-1-one?
The canonical SMILES for 3-(2-methoxypropanoyl)-4-methylcyclohexan-1-one is COC(C)C(=O)C1CC(=O)CCC1C.
What is the InChIKey of 3-(2-methoxypropanoyl)-4-methylcyclohexan-1-one?
The InChIKey is AFFVLRNVPMTJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-7-4-5-9(12)6-10(7)11(13)8(2)14-3/h7-8,10H,4-6H2,1-3H3.
What are the key properties of 3-(2-methoxypropanoyl)-4-methylcyclohexan-1-one?
3-(2-methoxypropanoyl)-4-methylcyclohexan-1-one has a molecular weight of 198.26 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxypropanoyl)-4-methylcyclohexan-1-one is sourced from PubChem (CID 165496638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).