ethyl (6R)-2-hydroxy-6-(2-oxopropyl)cyclohexene-1-carboxylate

C12H18O4 — CID 54687852

IUPACethyl (6R)-2-hydroxy-6-(2-oxopropyl)cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(O)CCC[C@@H]1CC(C)=O
InChIInChI=1S/C12H18O4/c1-3-16-12(15)11-9(7-8(2)13)5-4-6-10(11)14/h9,14H,3-7H2,1-2H3/t9-/m1/s1
InChIKeyZWASEIUCLWXXLV-SECBINFHSA-N
MW226.27 g/mol
LogP2.14
Rot. Bonds4

About ethyl (6R)-2-hydroxy-6-(2-oxopropyl)cyclohexene-1-carboxylate

ethyl (6R)-2-hydroxy-6-(2-oxopropyl)cyclohexene-1-carboxylate (PubChem CID 54687852) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is ethyl (6R)-2-hydroxy-6-(2-oxopropyl)cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-2-hydroxy-6-(2-oxopropyl)cyclohexene-1-carboxylate
PubChem CID54687852
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Nameethyl (6R)-2-hydroxy-6-(2-oxopropyl)cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(O)CCC[C@@H]1CC(C)=O
InChIInChI=1S/C12H18O4/c1-3-16-12(15)11-9(7-8(2)13)5-4-6-10(11)14/h9,14H,3-7H2,1-2H3/t9-/m1/s1
InChIKeyZWASEIUCLWXXLV-SECBINFHSA-N
XLogP2.14
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-2-hydroxy-6-(2-oxopropyl)cyclohexene-1-carboxylate?
The IUPAC name of ethyl (6R)-2-hydroxy-6-(2-oxopropyl)cyclohexene-1-carboxylate (CID 54687852) is ethyl (6R)-2-hydroxy-6-(2-oxopropyl)cyclohexene-1-carboxylate.
What is the SMILES notation for ethyl (6R)-2-hydroxy-6-(2-oxopropyl)cyclohexene-1-carboxylate?
The canonical SMILES for ethyl (6R)-2-hydroxy-6-(2-oxopropyl)cyclohexene-1-carboxylate is CCOC(=O)C1=C(O)CCC[C@@H]1CC(C)=O.
What is the InChIKey of ethyl (6R)-2-hydroxy-6-(2-oxopropyl)cyclohexene-1-carboxylate?
The InChIKey is ZWASEIUCLWXXLV-SECBINFHSA-N. The full InChI is InChI=1S/C12H18O4/c1-3-16-12(15)11-9(7-8(2)13)5-4-6-10(11)14/h9,14H,3-7H2,1-2H3/t9-/m1/s1.
What are the key properties of ethyl (6R)-2-hydroxy-6-(2-oxopropyl)cyclohexene-1-carboxylate?
ethyl (6R)-2-hydroxy-6-(2-oxopropyl)cyclohexene-1-carboxylate has a molecular weight of 226.27 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-2-hydroxy-6-(2-oxopropyl)cyclohexene-1-carboxylate is sourced from PubChem (CID 54687852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).