(4,4-dimethyl-2-oxocyclohexyl) acetate

C10H16O3 — CID 71394311

IUPAC(4,4-dimethyl-2-oxocyclohexyl) acetate
SMILESCC(=O)OC1CCC(C)(C)CC1=O
InChIInChI=1S/C10H16O3/c1-7(11)13-9-4-5-10(2,3)6-8(9)12/h9H,4-6H2,1-3H3
InChIKeyYAVVQFFTCWUMCU-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.70
Rot. Bonds1

About (4,4-dimethyl-2-oxocyclohexyl) acetate

(4,4-dimethyl-2-oxocyclohexyl) acetate (PubChem CID 71394311) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is (4,4-dimethyl-2-oxocyclohexyl) acetate.

Molecular Properties

Compound Name(4,4-dimethyl-2-oxocyclohexyl) acetate
PubChem CID71394311
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name(4,4-dimethyl-2-oxocyclohexyl) acetate
SMILESCC(=O)OC1CCC(C)(C)CC1=O
InChIInChI=1S/C10H16O3/c1-7(11)13-9-4-5-10(2,3)6-8(9)12/h9H,4-6H2,1-3H3
InChIKeyYAVVQFFTCWUMCU-UHFFFAOYSA-N
XLogP1.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4,4-dimethyl-2-oxocyclohexyl) acetate?
The IUPAC name of (4,4-dimethyl-2-oxocyclohexyl) acetate (CID 71394311) is (4,4-dimethyl-2-oxocyclohexyl) acetate.
What is the SMILES notation for (4,4-dimethyl-2-oxocyclohexyl) acetate?
The canonical SMILES for (4,4-dimethyl-2-oxocyclohexyl) acetate is CC(=O)OC1CCC(C)(C)CC1=O.
What is the InChIKey of (4,4-dimethyl-2-oxocyclohexyl) acetate?
The InChIKey is YAVVQFFTCWUMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-7(11)13-9-4-5-10(2,3)6-8(9)12/h9H,4-6H2,1-3H3.
What are the key properties of (4,4-dimethyl-2-oxocyclohexyl) acetate?
(4,4-dimethyl-2-oxocyclohexyl) acetate has a molecular weight of 184.23 g/mol, XLogP of 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethyl-2-oxocyclohexyl) acetate is sourced from PubChem (CID 71394311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).