(2R)-2-(6-ethoxy-6-oxohexyl)-3-methylidenebutanedioic acid

C13H20O6 — CID 102405678

IUPAC(2R)-2-(6-ethoxy-6-oxohexyl)-3-methylidenebutanedioic acid
SMILESC=C(C(=O)O)[C@@H](CCCCCC(=O)OCC)C(=O)O
InChIInChI=1S/C13H20O6/c1-3-19-11(14)8-6-4-5-7-10(13(17)18)9(2)12(15)16/h10H,2-8H2,1H3,(H,15,16)(H,17,18)/t10-/m1/s1
InChIKeySTUMFFBVBKIJSG-SNVBAGLBSA-N
MW272.30 g/mol
LogP1.84
Rot. Bonds10

About (2R)-2-(6-ethoxy-6-oxohexyl)-3-methylidenebutanedioic acid

(2R)-2-(6-ethoxy-6-oxohexyl)-3-methylidenebutanedioic acid (PubChem CID 102405678) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is (2R)-2-(6-ethoxy-6-oxohexyl)-3-methylidenebutanedioic acid.

Molecular Properties

Compound Name(2R)-2-(6-ethoxy-6-oxohexyl)-3-methylidenebutanedioic acid
PubChem CID102405678
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name(2R)-2-(6-ethoxy-6-oxohexyl)-3-methylidenebutanedioic acid
SMILESC=C(C(=O)O)[C@@H](CCCCCC(=O)OCC)C(=O)O
InChIInChI=1S/C13H20O6/c1-3-19-11(14)8-6-4-5-7-10(13(17)18)9(2)12(15)16/h10H,2-8H2,1H3,(H,15,16)(H,17,18)/t10-/m1/s1
InChIKeySTUMFFBVBKIJSG-SNVBAGLBSA-N
XLogP1.84
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(6-ethoxy-6-oxohexyl)-3-methylidenebutanedioic acid?
The IUPAC name of (2R)-2-(6-ethoxy-6-oxohexyl)-3-methylidenebutanedioic acid (CID 102405678) is (2R)-2-(6-ethoxy-6-oxohexyl)-3-methylidenebutanedioic acid.
What is the SMILES notation for (2R)-2-(6-ethoxy-6-oxohexyl)-3-methylidenebutanedioic acid?
The canonical SMILES for (2R)-2-(6-ethoxy-6-oxohexyl)-3-methylidenebutanedioic acid is C=C(C(=O)O)[C@@H](CCCCCC(=O)OCC)C(=O)O.
What is the InChIKey of (2R)-2-(6-ethoxy-6-oxohexyl)-3-methylidenebutanedioic acid?
The InChIKey is STUMFFBVBKIJSG-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H20O6/c1-3-19-11(14)8-6-4-5-7-10(13(17)18)9(2)12(15)16/h10H,2-8H2,1H3,(H,15,16)(H,17,18)/t10-/m1/s1.
What are the key properties of (2R)-2-(6-ethoxy-6-oxohexyl)-3-methylidenebutanedioic acid?
(2R)-2-(6-ethoxy-6-oxohexyl)-3-methylidenebutanedioic acid has a molecular weight of 272.30 g/mol, XLogP of 1.84, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(6-ethoxy-6-oxohexyl)-3-methylidenebutanedioic acid is sourced from PubChem (CID 102405678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).