4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-oxopentyl] 1-O-methyl (E)-but-2-enedioate

C12H18O6 — CID 122664282

IUPAC4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-oxopentyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCC(C)(C)[C@@H](O)C(C)=O
InChIInChI=1S/C12H18O6/c1-8(13)11(16)12(2,3)7-18-10(15)6-5-9(14)17-4/h5-6,11,16H,7H2,1-4H3/b6-5+/t11-/m0/s1
InChIKeyLLJVEYZAZFXVDJ-QRGHLMKCSA-N
MW258.27 g/mol
LogP0.23
Rot. Bonds6

About 4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-oxopentyl] 1-O-methyl (E)-but-2-enedioate

4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-oxopentyl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 122664282) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is 4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-oxopentyl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-oxopentyl] 1-O-methyl (E)-but-2-enedioate
PubChem CID122664282
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Name4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-oxopentyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCC(C)(C)[C@@H](O)C(C)=O
InChIInChI=1S/C12H18O6/c1-8(13)11(16)12(2,3)7-18-10(15)6-5-9(14)17-4/h5-6,11,16H,7H2,1-4H3/b6-5+/t11-/m0/s1
InChIKeyLLJVEYZAZFXVDJ-QRGHLMKCSA-N
XLogP0.23
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-oxopentyl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-oxopentyl] 1-O-methyl (E)-but-2-enedioate (CID 122664282) is 4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-oxopentyl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-oxopentyl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-oxopentyl] 1-O-methyl (E)-but-2-enedioate is COC(=O)/C=C/C(=O)OCC(C)(C)[C@@H](O)C(C)=O.
What is the InChIKey of 4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-oxopentyl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is LLJVEYZAZFXVDJ-QRGHLMKCSA-N. The full InChI is InChI=1S/C12H18O6/c1-8(13)11(16)12(2,3)7-18-10(15)6-5-9(14)17-4/h5-6,11,16H,7H2,1-4H3/b6-5+/t11-/m0/s1.
What are the key properties of 4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-oxopentyl] 1-O-methyl (E)-but-2-enedioate?
4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-oxopentyl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 258.27 g/mol, XLogP of 0.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-oxopentyl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 122664282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).