(E)-4-[(3R)-3-hydroxy-2,2-dimethyl-4-oxopentoxy]-4-oxobut-2-enoic acid

C11H16O6 — CID 122664344

IUPAC(E)-4-[(3R)-3-hydroxy-2,2-dimethyl-4-oxopentoxy]-4-oxobut-2-enoic acid
SMILESCC(=O)[C@H](O)C(C)(C)COC(=O)/C=C/C(=O)O
InChIInChI=1S/C11H16O6/c1-7(12)10(16)11(2,3)6-17-9(15)5-4-8(13)14/h4-5,10,16H,6H2,1-3H3,(H,13,14)/b5-4+/t10-/m0/s1
InChIKeyOSTZGKDIESCEGA-YEZKRMTDSA-N
MW244.24 g/mol
LogP0.15
Rot. Bonds6

About (E)-4-[(3R)-3-hydroxy-2,2-dimethyl-4-oxopentoxy]-4-oxobut-2-enoic acid

(E)-4-[(3R)-3-hydroxy-2,2-dimethyl-4-oxopentoxy]-4-oxobut-2-enoic acid (PubChem CID 122664344) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is (E)-4-[(3R)-3-hydroxy-2,2-dimethyl-4-oxopentoxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(3R)-3-hydroxy-2,2-dimethyl-4-oxopentoxy]-4-oxobut-2-enoic acid
PubChem CID122664344
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Name(E)-4-[(3R)-3-hydroxy-2,2-dimethyl-4-oxopentoxy]-4-oxobut-2-enoic acid
SMILESCC(=O)[C@H](O)C(C)(C)COC(=O)/C=C/C(=O)O
InChIInChI=1S/C11H16O6/c1-7(12)10(16)11(2,3)6-17-9(15)5-4-8(13)14/h4-5,10,16H,6H2,1-3H3,(H,13,14)/b5-4+/t10-/m0/s1
InChIKeyOSTZGKDIESCEGA-YEZKRMTDSA-N
XLogP0.15
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 50.15
H-Bond Donors ≤ 52
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 (E)-4-[(3R)-3-hydroxy-2,2-dimethyl-4-oxopentoxy]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(3R)-3-hydroxy-2,2-dimethyl-4-oxopentoxy]-4-oxobut-2-enoic acid (CID 122664344) is (E)-4-[(3R)-3-hydroxy-2,2-dimethyl-4-oxopentoxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(3R)-3-hydroxy-2,2-dimethyl-4-oxopentoxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(3R)-3-hydroxy-2,2-dimethyl-4-oxopentoxy]-4-oxobut-2-enoic acid is CC(=O)[C@H](O)C(C)(C)COC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[(3R)-3-hydroxy-2,2-dimethyl-4-oxopentoxy]-4-oxobut-2-enoic acid?
The InChIKey is OSTZGKDIESCEGA-YEZKRMTDSA-N. The full InChI is InChI=1S/C11H16O6/c1-7(12)10(16)11(2,3)6-17-9(15)5-4-8(13)14/h4-5,10,16H,6H2,1-3H3,(H,13,14)/b5-4+/t10-/m0/s1.
What are the key properties of (E)-4-[(3R)-3-hydroxy-2,2-dimethyl-4-oxopentoxy]-4-oxobut-2-enoic acid?
(E)-4-[(3R)-3-hydroxy-2,2-dimethyl-4-oxopentoxy]-4-oxobut-2-enoic acid has a molecular weight of 244.24 g/mol, XLogP of 0.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(3R)-3-hydroxy-2,2-dimethyl-4-oxopentoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 122664344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).