(2R)-2-(4-ethoxy-4-oxobutyl)-3-methylidenebutanedioic acid

C11H16O6 — CID 162957864

IUPAC(2R)-2-(4-ethoxy-4-oxobutyl)-3-methylidenebutanedioic acid
SMILESC=C(C(=O)O)[C@@H](CCCC(=O)OCC)C(=O)O
InChIInChI=1S/C11H16O6/c1-3-17-9(12)6-4-5-8(11(15)16)7(2)10(13)14/h8H,2-6H2,1H3,(H,13,14)(H,15,16)/t8-/m1/s1
InChIKeyDFYGVGBRRIMUSH-MRVPVSSYSA-N
MW244.24 g/mol
LogP1.06
Rot. Bonds8

About (2R)-2-(4-ethoxy-4-oxobutyl)-3-methylidenebutanedioic acid

(2R)-2-(4-ethoxy-4-oxobutyl)-3-methylidenebutanedioic acid (PubChem CID 162957864) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is (2R)-2-(4-ethoxy-4-oxobutyl)-3-methylidenebutanedioic acid.

Molecular Properties

Compound Name(2R)-2-(4-ethoxy-4-oxobutyl)-3-methylidenebutanedioic acid
PubChem CID162957864
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Name(2R)-2-(4-ethoxy-4-oxobutyl)-3-methylidenebutanedioic acid
SMILESC=C(C(=O)O)[C@@H](CCCC(=O)OCC)C(=O)O
InChIInChI=1S/C11H16O6/c1-3-17-9(12)6-4-5-8(11(15)16)7(2)10(13)14/h8H,2-6H2,1H3,(H,13,14)(H,15,16)/t8-/m1/s1
InChIKeyDFYGVGBRRIMUSH-MRVPVSSYSA-N
XLogP1.06
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-ethoxy-2-oxoethyl)-3-methylidenebutanedioic acid
CID 101281405
2-ethenyl-6-ethoxy-6-oxohexanoic acid
CID 88820425
diethyl hexanedioate
CID 160747628
ethyl 5-ethylheptanoate
CID 57319942
diethyl 6-methylideneundecanedioate
CID 57123077
diethyl 2-methylhexanedioate
CID 568427
(2S)-2-(5-hydroxyhexyl)-3-methylidenebutanedioic acid
CID 177400028
ethyl 5-amino-5-bromopentanoate
CID 88722728
diethyl 3-methylheptanedioate
CID 121008602
diethyl icosanedioate
CID 5058538
5-ethoxy-2-methylidene-5-oxopentanoic acid
CID 19745038
ethyl (5R)-5-hydroxynonanoate
CID 118890324

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-ethoxy-4-oxobutyl)-3-methylidenebutanedioic acid?
The IUPAC name of (2R)-2-(4-ethoxy-4-oxobutyl)-3-methylidenebutanedioic acid (CID 162957864) is (2R)-2-(4-ethoxy-4-oxobutyl)-3-methylidenebutanedioic acid.
What is the SMILES notation for (2R)-2-(4-ethoxy-4-oxobutyl)-3-methylidenebutanedioic acid?
The canonical SMILES for (2R)-2-(4-ethoxy-4-oxobutyl)-3-methylidenebutanedioic acid is C=C(C(=O)O)[C@@H](CCCC(=O)OCC)C(=O)O.
What is the InChIKey of (2R)-2-(4-ethoxy-4-oxobutyl)-3-methylidenebutanedioic acid?
The InChIKey is DFYGVGBRRIMUSH-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H16O6/c1-3-17-9(12)6-4-5-8(11(15)16)7(2)10(13)14/h8H,2-6H2,1H3,(H,13,14)(H,15,16)/t8-/m1/s1.
What are the key properties of (2R)-2-(4-ethoxy-4-oxobutyl)-3-methylidenebutanedioic acid?
(2R)-2-(4-ethoxy-4-oxobutyl)-3-methylidenebutanedioic acid has a molecular weight of 244.24 g/mol, XLogP of 1.06, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-ethoxy-4-oxobutyl)-3-methylidenebutanedioic acid is sourced from PubChem (CID 162957864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).