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

C13H20O4 — CID 54688193

IUPACethyl (6R)-2-hydroxy-6-(2-oxobutyl)cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(O)CCC[C@@H]1CC(=O)CC
InChIInChI=1S/C13H20O4/c1-3-10(14)8-9-6-5-7-11(15)12(9)13(16)17-4-2/h9,15H,3-8H2,1-2H3/t9-/m1/s1
InChIKeyHTGCNSZBZZWPKT-SECBINFHSA-N
MW240.30 g/mol
LogP2.53
Rot. Bonds5

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

ethyl (6R)-2-hydroxy-6-(2-oxobutyl)cyclohexene-1-carboxylate (PubChem CID 54688193) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is ethyl (6R)-2-hydroxy-6-(2-oxobutyl)cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-2-hydroxy-6-(2-oxobutyl)cyclohexene-1-carboxylate
PubChem CID54688193
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Nameethyl (6R)-2-hydroxy-6-(2-oxobutyl)cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(O)CCC[C@@H]1CC(=O)CC
InChIInChI=1S/C13H20O4/c1-3-10(14)8-9-6-5-7-11(15)12(9)13(16)17-4-2/h9,15H,3-8H2,1-2H3/t9-/m1/s1
InChIKeyHTGCNSZBZZWPKT-SECBINFHSA-N
XLogP2.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Launch Full Analysis

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
1-Cyclopentene-1-carboxylic acid, 2-methyl-3-oxo-4-pentyl-, ethyl ester
CID 9991799
3-Ethoxycarbonyl-4-hydroxycyclohex-3-ene-1-carboxylic acid
CID 54687838
ethyl (3R,4R)-4-butyl-6-methyl-2-oxo-3-propan-2-yl-3,4-dihydropyran-5-carboxylate
CID 102596022
Ethyl 3-(4-methyl-6-oxo-2-prop-2-enoxycyclohexen-1-yl)propanoate
CID 135041479
Ethyl 3-(2-methoxy-4-methyl-6-oxocyclohexen-1-yl)propanoate
CID 135041487
Ethyl 2-(3-hydroxypropyl)-4,4-dimethyl-3-oxocyclopentene-1-carboxylate
CID 135084442
ethyl 5-acetyl-4-butyl-2-fluoro-6-methyl-4H-pyran-3-carboxylate
CID 122392930
Ethyl 3-ethyl-2-methyl-4-oxocyclohexene-1-carboxylate
CID 139597221

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-2-hydroxy-6-(2-oxobutyl)cyclohexene-1-carboxylate?
The IUPAC name of ethyl (6R)-2-hydroxy-6-(2-oxobutyl)cyclohexene-1-carboxylate (CID 54688193) is ethyl (6R)-2-hydroxy-6-(2-oxobutyl)cyclohexene-1-carboxylate.
What is the SMILES notation for ethyl (6R)-2-hydroxy-6-(2-oxobutyl)cyclohexene-1-carboxylate?
The canonical SMILES for ethyl (6R)-2-hydroxy-6-(2-oxobutyl)cyclohexene-1-carboxylate is CCOC(=O)C1=C(O)CCC[C@@H]1CC(=O)CC.
What is the InChIKey of ethyl (6R)-2-hydroxy-6-(2-oxobutyl)cyclohexene-1-carboxylate?
The InChIKey is HTGCNSZBZZWPKT-SECBINFHSA-N. The full InChI is InChI=1S/C13H20O4/c1-3-10(14)8-9-6-5-7-11(15)12(9)13(16)17-4-2/h9,15H,3-8H2,1-2H3/t9-/m1/s1.
What are the key properties of ethyl (6R)-2-hydroxy-6-(2-oxobutyl)cyclohexene-1-carboxylate?
ethyl (6R)-2-hydroxy-6-(2-oxobutyl)cyclohexene-1-carboxylate has a molecular weight of 240.30 g/mol, XLogP of 2.53, 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-(2-oxobutyl)cyclohexene-1-carboxylate is sourced from PubChem (CID 54688193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).