[(3S)-3-hydroxy-6-oxocyclohexen-1-yl]methyl (E)-but-2-enoate

C11H14O4 — CID 24816431

IUPAC[(3S)-3-hydroxy-6-oxocyclohexen-1-yl]methyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC1=C[C@@H](O)CCC1=O
InChIInChI=1S/C11H14O4/c1-2-3-11(14)15-7-8-6-9(12)4-5-10(8)13/h2-3,6,9,12H,4-5,7H2,1H3/b3-2+/t9-/m0/s1
InChIKeyOATPPOIXHCGEBZ-HPOULIHZSA-N
MW210.23 g/mol
LogP0.76
Rot. Bonds3

About [(3S)-3-hydroxy-6-oxocyclohexen-1-yl]methyl (E)-but-2-enoate

[(3S)-3-hydroxy-6-oxocyclohexen-1-yl]methyl (E)-but-2-enoate (PubChem CID 24816431) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is [(3S)-3-hydroxy-6-oxocyclohexen-1-yl]methyl (E)-but-2-enoate.

Molecular Properties

Compound Name[(3S)-3-hydroxy-6-oxocyclohexen-1-yl]methyl (E)-but-2-enoate
PubChem CID24816431
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name[(3S)-3-hydroxy-6-oxocyclohexen-1-yl]methyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC1=C[C@@H](O)CCC1=O
InChIInChI=1S/C11H14O4/c1-2-3-11(14)15-7-8-6-9(12)4-5-10(8)13/h2-3,6,9,12H,4-5,7H2,1H3/b3-2+/t9-/m0/s1
InChIKeyOATPPOIXHCGEBZ-HPOULIHZSA-N
XLogP0.76
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-hydroxy-6-oxocyclohexen-1-yl]methyl (E)-but-2-enoate?
The IUPAC name of [(3S)-3-hydroxy-6-oxocyclohexen-1-yl]methyl (E)-but-2-enoate (CID 24816431) is [(3S)-3-hydroxy-6-oxocyclohexen-1-yl]methyl (E)-but-2-enoate.
What is the SMILES notation for [(3S)-3-hydroxy-6-oxocyclohexen-1-yl]methyl (E)-but-2-enoate?
The canonical SMILES for [(3S)-3-hydroxy-6-oxocyclohexen-1-yl]methyl (E)-but-2-enoate is C/C=C/C(=O)OCC1=C[C@@H](O)CCC1=O.
What is the InChIKey of [(3S)-3-hydroxy-6-oxocyclohexen-1-yl]methyl (E)-but-2-enoate?
The InChIKey is OATPPOIXHCGEBZ-HPOULIHZSA-N. The full InChI is InChI=1S/C11H14O4/c1-2-3-11(14)15-7-8-6-9(12)4-5-10(8)13/h2-3,6,9,12H,4-5,7H2,1H3/b3-2+/t9-/m0/s1.
What are the key properties of [(3S)-3-hydroxy-6-oxocyclohexen-1-yl]methyl (E)-but-2-enoate?
[(3S)-3-hydroxy-6-oxocyclohexen-1-yl]methyl (E)-but-2-enoate has a molecular weight of 210.23 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-hydroxy-6-oxocyclohexen-1-yl]methyl (E)-but-2-enoate is sourced from PubChem (CID 24816431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).