2-(2-oxocyclohexyl)acetate

C8H11O3- — CID 21196476

IUPAC2-(2-oxocyclohexyl)acetate
SMILESO=C([O-])CC1CCCCC1=O
InChIInChI=1S/C8H12O3/c9-7-4-2-1-3-6(7)5-8(10)11/h6H,1-5H2,(H,10,11)/p-1
InChIKeyQRUYAODUCVMGQQ-UHFFFAOYSA-M
MW155.17 g/mol
LogP-0.11
Rot. Bonds2

About 2-(2-oxocyclohexyl)acetate

2-(2-oxocyclohexyl)acetate (PubChem CID 21196476) has the molecular formula C8H11O3- and a molecular weight of 155.17 g/mol. Its IUPAC name is 2-(2-oxocyclohexyl)acetate.

Molecular Properties

Compound Name2-(2-oxocyclohexyl)acetate
PubChem CID21196476
Molecular FormulaC8H11O3-
Molecular Weight155.17 g/mol
Exact Mass155.07
IUPAC Name2-(2-oxocyclohexyl)acetate
SMILESO=C([O-])CC1CCCCC1=O
InChIInChI=1S/C8H12O3/c9-7-4-2-1-3-6(7)5-8(10)11/h6H,1-5H2,(H,10,11)/p-1
InChIKeyQRUYAODUCVMGQQ-UHFFFAOYSA-M
XLogP-0.11
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.17
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Calcium cis-1,2-cyclohexanedicarboxylate
CID 67202838
Cyclohexanecarboxylate
CID 168965
(1R)-3-Oxocyclohexane-1-carboxylic acid
CID 12924365
Ethyl 2-oxocyclohexylacetate
CID 91229
Methyl 3-oxocyclohexane-1-carboxylate
CID 566099
Methyl (2-oxocyclohexyl)acetate
CID 587026
Methyl 2-(4-oxocyclohexyl)acetate
CID 21249113
3-Oxocyclohexane-1-carboxylic acid
CID 2760252
Methyl 4-methyl-3-oxocyclohexanecarboxylate
CID 264218
4-Cyclohexyl-4-oxobutyric acid
CID 10797582
3-Cyclohexyl-2-oxopropanoic acid
CID 11953639
alpha-Oxocyclohexaneacetic acid
CID 78060

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxocyclohexyl)acetate?
The IUPAC name of 2-(2-oxocyclohexyl)acetate (CID 21196476) is 2-(2-oxocyclohexyl)acetate.
What is the SMILES notation for 2-(2-oxocyclohexyl)acetate?
The canonical SMILES for 2-(2-oxocyclohexyl)acetate is O=C([O-])CC1CCCCC1=O.
What is the InChIKey of 2-(2-oxocyclohexyl)acetate?
The InChIKey is QRUYAODUCVMGQQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H12O3/c9-7-4-2-1-3-6(7)5-8(10)11/h6H,1-5H2,(H,10,11)/p-1.
What are the key properties of 2-(2-oxocyclohexyl)acetate?
2-(2-oxocyclohexyl)acetate has a molecular weight of 155.17 g/mol, XLogP of -0.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxocyclohexyl)acetate is sourced from PubChem (CID 21196476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).