ethyl 1-hydroxy-2-methyl-4-oxocyclohex-2-ene-1-carboxylate

C10H14O4 — CID 135080457

IUPACethyl 1-hydroxy-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
SMILESCCOC(=O)C1(O)CCC(=O)C=C1C
InChIInChI=1S/C10H14O4/c1-3-14-9(12)10(13)5-4-8(11)6-7(10)2/h6,13H,3-5H2,1-2H3
InChIKeyIECPERYDGPCHDP-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.59
Rot. Bonds2

About ethyl 1-hydroxy-2-methyl-4-oxocyclohex-2-ene-1-carboxylate

ethyl 1-hydroxy-2-methyl-4-oxocyclohex-2-ene-1-carboxylate (PubChem CID 135080457) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is ethyl 1-hydroxy-2-methyl-4-oxocyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-hydroxy-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
PubChem CID135080457
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Nameethyl 1-hydroxy-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
SMILESCCOC(=O)C1(O)CCC(=O)C=C1C
InChIInChI=1S/C10H14O4/c1-3-14-9(12)10(13)5-4-8(11)6-7(10)2/h6,13H,3-5H2,1-2H3
InChIKeyIECPERYDGPCHDP-UHFFFAOYSA-N
XLogP0.59
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 5-acetyl-1-hydroxy-4-oxocyclohex-2-ene-1-carboxylate
CID 15322978
2-Methylpropyl 1-hydroxy-6-(2-methylpropoxy)-4-oxocyclohex-2-ene-1-carboxylate
CID 56984303
Ethyl 6-ethoxy-1-hydroxy-4-oxocyclohex-2-ene-1-carboxylate
CID 90837162
Methyl 1,5-dihydroxy-2,5-dimethylcyclohex-2-ene-1-carboxylate
CID 141081154

Frequently Asked Questions

What is the IUPAC name of ethyl 1-hydroxy-2-methyl-4-oxocyclohex-2-ene-1-carboxylate?
The IUPAC name of ethyl 1-hydroxy-2-methyl-4-oxocyclohex-2-ene-1-carboxylate (CID 135080457) is ethyl 1-hydroxy-2-methyl-4-oxocyclohex-2-ene-1-carboxylate.
What is the SMILES notation for ethyl 1-hydroxy-2-methyl-4-oxocyclohex-2-ene-1-carboxylate?
The canonical SMILES for ethyl 1-hydroxy-2-methyl-4-oxocyclohex-2-ene-1-carboxylate is CCOC(=O)C1(O)CCC(=O)C=C1C.
What is the InChIKey of ethyl 1-hydroxy-2-methyl-4-oxocyclohex-2-ene-1-carboxylate?
The InChIKey is IECPERYDGPCHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-3-14-9(12)10(13)5-4-8(11)6-7(10)2/h6,13H,3-5H2,1-2H3.
What are the key properties of ethyl 1-hydroxy-2-methyl-4-oxocyclohex-2-ene-1-carboxylate?
ethyl 1-hydroxy-2-methyl-4-oxocyclohex-2-ene-1-carboxylate has a molecular weight of 198.22 g/mol, XLogP of 0.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-hydroxy-2-methyl-4-oxocyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 135080457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).