diethyl (E,4R,5R)-5-hydroxy-4-methylhex-2-enedioate

C11H18O5 — CID 57333635

IUPACdiethyl (E,4R,5R)-5-hydroxy-4-methylhex-2-enedioate
SMILESCCOC(=O)/C=C/[C@@H](C)[C@@H](O)C(=O)OCC
InChIInChI=1S/C11H18O5/c1-4-15-9(12)7-6-8(3)10(13)11(14)16-5-2/h6-8,10,13H,4-5H2,1-3H3/b7-6+/t8-,10-/m1/s1
InChIKeyQQPWOHHERBZJBE-VKXIGREHSA-N
MW230.26 g/mol
LogP0.67
Rot. Bonds6

About diethyl (E,4R,5R)-5-hydroxy-4-methylhex-2-enedioate

diethyl (E,4R,5R)-5-hydroxy-4-methylhex-2-enedioate (PubChem CID 57333635) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is diethyl (E,4R,5R)-5-hydroxy-4-methylhex-2-enedioate.

Molecular Properties

Compound Namediethyl (E,4R,5R)-5-hydroxy-4-methylhex-2-enedioate
PubChem CID57333635
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Namediethyl (E,4R,5R)-5-hydroxy-4-methylhex-2-enedioate
SMILESCCOC(=O)/C=C/[C@@H](C)[C@@H](O)C(=O)OCC
InChIInChI=1S/C11H18O5/c1-4-15-9(12)7-6-8(3)10(13)11(14)16-5-2/h6-8,10,13H,4-5H2,1-3H3/b7-6+/t8-,10-/m1/s1
InChIKeyQQPWOHHERBZJBE-VKXIGREHSA-N
XLogP0.67
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 diethyl (E,4R,5R)-5-hydroxy-4-methylhex-2-enedioate?
The IUPAC name of diethyl (E,4R,5R)-5-hydroxy-4-methylhex-2-enedioate (CID 57333635) is diethyl (E,4R,5R)-5-hydroxy-4-methylhex-2-enedioate.
What is the SMILES notation for diethyl (E,4R,5R)-5-hydroxy-4-methylhex-2-enedioate?
The canonical SMILES for diethyl (E,4R,5R)-5-hydroxy-4-methylhex-2-enedioate is CCOC(=O)/C=C/[C@@H](C)[C@@H](O)C(=O)OCC.
What is the InChIKey of diethyl (E,4R,5R)-5-hydroxy-4-methylhex-2-enedioate?
The InChIKey is QQPWOHHERBZJBE-VKXIGREHSA-N. The full InChI is InChI=1S/C11H18O5/c1-4-15-9(12)7-6-8(3)10(13)11(14)16-5-2/h6-8,10,13H,4-5H2,1-3H3/b7-6+/t8-,10-/m1/s1.
What are the key properties of diethyl (E,4R,5R)-5-hydroxy-4-methylhex-2-enedioate?
diethyl (E,4R,5R)-5-hydroxy-4-methylhex-2-enedioate has a molecular weight of 230.26 g/mol, XLogP of 0.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (E,4R,5R)-5-hydroxy-4-methylhex-2-enedioate is sourced from PubChem (CID 57333635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).