(1-methyl-4-oxocyclohexyl) acetate

C9H14O3 — CID 18712917

IUPAC(1-methyl-4-oxocyclohexyl) acetate
SMILESCC(=O)OC1(C)CCC(=O)CC1
InChIInChI=1S/C9H14O3/c1-7(10)12-9(2)5-3-8(11)4-6-9/h3-6H2,1-2H3
InChIKeyXNVAYYLHBZYTSY-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.45
Rot. Bonds1

About (1-methyl-4-oxocyclohexyl) acetate

(1-methyl-4-oxocyclohexyl) acetate (PubChem CID 18712917) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (1-methyl-4-oxocyclohexyl) acetate.

Molecular Properties

Compound Name(1-methyl-4-oxocyclohexyl) acetate
PubChem CID18712917
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(1-methyl-4-oxocyclohexyl) acetate
SMILESCC(=O)OC1(C)CCC(=O)CC1
InChIInChI=1S/C9H14O3/c1-7(10)12-9(2)5-3-8(11)4-6-9/h3-6H2,1-2H3
InChIKeyXNVAYYLHBZYTSY-UHFFFAOYSA-N
XLogP1.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1-methyl-4-oxocyclohexyl) acetate?
The IUPAC name of (1-methyl-4-oxocyclohexyl) acetate (CID 18712917) is (1-methyl-4-oxocyclohexyl) acetate.
What is the SMILES notation for (1-methyl-4-oxocyclohexyl) acetate?
The canonical SMILES for (1-methyl-4-oxocyclohexyl) acetate is CC(=O)OC1(C)CCC(=O)CC1.
What is the InChIKey of (1-methyl-4-oxocyclohexyl) acetate?
The InChIKey is XNVAYYLHBZYTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-7(10)12-9(2)5-3-8(11)4-6-9/h3-6H2,1-2H3.
What are the key properties of (1-methyl-4-oxocyclohexyl) acetate?
(1-methyl-4-oxocyclohexyl) acetate has a molecular weight of 170.21 g/mol, XLogP of 1.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-4-oxocyclohexyl) acetate is sourced from PubChem (CID 18712917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).