ethyl (2S)-2-hydroxy-2-(2-oxocyclohexyl)acetate

C10H16O4 — CID 58839417

IUPACethyl (2S)-2-hydroxy-2-(2-oxocyclohexyl)acetate
SMILESCCOC(=O)[C@@H](O)C1CCCCC1=O
InChIInChI=1S/C10H16O4/c1-2-14-10(13)9(12)7-5-3-4-6-8(7)11/h7,9,12H,2-6H2,1H3/t7?,9-/m0/s1
InChIKeyWVDWFVDYWPBRMC-NETXQHHPSA-N
MW200.23 g/mol
LogP0.67
Rot. Bonds3

About ethyl (2S)-2-hydroxy-2-(2-oxocyclohexyl)acetate

ethyl (2S)-2-hydroxy-2-(2-oxocyclohexyl)acetate (PubChem CID 58839417) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is ethyl (2S)-2-hydroxy-2-(2-oxocyclohexyl)acetate.

Molecular Properties

Compound Nameethyl (2S)-2-hydroxy-2-(2-oxocyclohexyl)acetate
PubChem CID58839417
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Nameethyl (2S)-2-hydroxy-2-(2-oxocyclohexyl)acetate
SMILESCCOC(=O)[C@@H](O)C1CCCCC1=O
InChIInChI=1S/C10H16O4/c1-2-14-10(13)9(12)7-5-3-4-6-8(7)11/h7,9,12H,2-6H2,1H3/t7?,9-/m0/s1
InChIKeyWVDWFVDYWPBRMC-NETXQHHPSA-N
XLogP0.67
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-hydroxy-2-(2-oxocyclohexyl)acetate?
The IUPAC name of ethyl (2S)-2-hydroxy-2-(2-oxocyclohexyl)acetate (CID 58839417) is ethyl (2S)-2-hydroxy-2-(2-oxocyclohexyl)acetate.
What is the SMILES notation for ethyl (2S)-2-hydroxy-2-(2-oxocyclohexyl)acetate?
The canonical SMILES for ethyl (2S)-2-hydroxy-2-(2-oxocyclohexyl)acetate is CCOC(=O)[C@@H](O)C1CCCCC1=O.
What is the InChIKey of ethyl (2S)-2-hydroxy-2-(2-oxocyclohexyl)acetate?
The InChIKey is WVDWFVDYWPBRMC-NETXQHHPSA-N. The full InChI is InChI=1S/C10H16O4/c1-2-14-10(13)9(12)7-5-3-4-6-8(7)11/h7,9,12H,2-6H2,1H3/t7?,9-/m0/s1.
What are the key properties of ethyl (2S)-2-hydroxy-2-(2-oxocyclohexyl)acetate?
ethyl (2S)-2-hydroxy-2-(2-oxocyclohexyl)acetate has a molecular weight of 200.23 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-hydroxy-2-(2-oxocyclohexyl)acetate is sourced from PubChem (CID 58839417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).