ethyl (6R)-2-hydroxy-6-(3-methyl-2-oxobutyl)cyclohexene-1-carboxylate

C14H22O4 — CID 54688194

IUPACethyl (6R)-2-hydroxy-6-(3-methyl-2-oxobutyl)cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(O)CCC[C@@H]1CC(=O)C(C)C
InChIInChI=1S/C14H22O4/c1-4-18-14(17)13-10(6-5-7-11(13)15)8-12(16)9(2)3/h9-10,15H,4-8H2,1-3H3/t10-/m1/s1
InChIKeyJFWYHLVAKDTDLX-SNVBAGLBSA-N
MW254.33 g/mol
LogP2.78
Rot. Bonds5

About ethyl (6R)-2-hydroxy-6-(3-methyl-2-oxobutyl)cyclohexene-1-carboxylate

ethyl (6R)-2-hydroxy-6-(3-methyl-2-oxobutyl)cyclohexene-1-carboxylate (PubChem CID 54688194) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is ethyl (6R)-2-hydroxy-6-(3-methyl-2-oxobutyl)cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-2-hydroxy-6-(3-methyl-2-oxobutyl)cyclohexene-1-carboxylate
PubChem CID54688194
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Nameethyl (6R)-2-hydroxy-6-(3-methyl-2-oxobutyl)cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(O)CCC[C@@H]1CC(=O)C(C)C
InChIInChI=1S/C14H22O4/c1-4-18-14(17)13-10(6-5-7-11(13)15)8-12(16)9(2)3/h9-10,15H,4-8H2,1-3H3/t10-/m1/s1
InChIKeyJFWYHLVAKDTDLX-SNVBAGLBSA-N
XLogP2.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-Hydroxy-3-methyl-3,4,4a,5,6,7-hexahydro-1H-2-benzopyran-1-one
CID 54704345
(3S,4aR)-8-hydroxy-3-methyl-3,4,4a,5,6,7-hexahydroisochromen-1-one
CID 54688628
Ramulosin
CID 54686269
Methyl 3,3-bis(2-hydroxy-6-oxocyclohexen-1-yl)propanoate
CID 6495136
ethyl 5-acetyl-2-fluoro-6-methyl-4-(2-methylpropyl)-4H-pyran-3-carboxylate
CID 141394225
1-Cyclopentene-1-carboxylic acid, 2-methyl-3-oxo-4-pentyl-, ethyl ester
CID 9991799
Ethyl 5-hydroxytricyclo[4.3.1.13,8]undec-4-ene-4-carboxylate
CID 54678668
3-Ethoxycarbonyl-4-hydroxycyclohex-3-ene-1-carboxylic acid
CID 54687838
ethyl (3R,4R)-4-butyl-6-methyl-2-oxo-3-propyl-3,4-dihydropyran-5-carboxylate
CID 102596020
ethyl (3R,4R)-4-butyl-6-methyl-2-oxo-3-propan-2-yl-3,4-dihydropyran-5-carboxylate
CID 102596022
(3R,4aS)-8-hydroxy-3,7,7-trimethyl-4,4a,5,6-tetrahydro-3H-isochromen-1-one
CID 132991980
methyl (E)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]hept-2-enoate
CID 134974993

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-2-hydroxy-6-(3-methyl-2-oxobutyl)cyclohexene-1-carboxylate?
The IUPAC name of ethyl (6R)-2-hydroxy-6-(3-methyl-2-oxobutyl)cyclohexene-1-carboxylate (CID 54688194) is ethyl (6R)-2-hydroxy-6-(3-methyl-2-oxobutyl)cyclohexene-1-carboxylate.
What is the SMILES notation for ethyl (6R)-2-hydroxy-6-(3-methyl-2-oxobutyl)cyclohexene-1-carboxylate?
The canonical SMILES for ethyl (6R)-2-hydroxy-6-(3-methyl-2-oxobutyl)cyclohexene-1-carboxylate is CCOC(=O)C1=C(O)CCC[C@@H]1CC(=O)C(C)C.
What is the InChIKey of ethyl (6R)-2-hydroxy-6-(3-methyl-2-oxobutyl)cyclohexene-1-carboxylate?
The InChIKey is JFWYHLVAKDTDLX-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H22O4/c1-4-18-14(17)13-10(6-5-7-11(13)15)8-12(16)9(2)3/h9-10,15H,4-8H2,1-3H3/t10-/m1/s1.
What are the key properties of ethyl (6R)-2-hydroxy-6-(3-methyl-2-oxobutyl)cyclohexene-1-carboxylate?
ethyl (6R)-2-hydroxy-6-(3-methyl-2-oxobutyl)cyclohexene-1-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 2.78, 5 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-(3-methyl-2-oxobutyl)cyclohexene-1-carboxylate is sourced from PubChem (CID 54688194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).