2-benzyl-2-[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioic acid

C17H20O7 — CID 22289332

IUPAC2-benzyl-2-[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioic acid
SMILESC=C(C(=O)O)C(CC(=O)OCCOC)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H20O7/c1-12(15(19)20)17(16(21)22,10-13-6-4-3-5-7-13)11-14(18)24-9-8-23-2/h3-7H,1,8-11H2,2H3,(H,19,20)(H,21,22)
InChIKeyXREDNUOSTLCOND-UHFFFAOYSA-N
MW336.34 g/mol
LogP1.52
Rot. Bonds10

About 2-benzyl-2-[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioic acid

2-benzyl-2-[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioic acid (PubChem CID 22289332) has the molecular formula C17H20O7 and a molecular weight of 336.34 g/mol. Its IUPAC name is 2-benzyl-2-[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioic acid.

Molecular Properties

Compound Name2-benzyl-2-[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioic acid
PubChem CID22289332
Molecular FormulaC17H20O7
Molecular Weight336.34 g/mol
Exact Mass336.12
IUPAC Name2-benzyl-2-[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioic acid
SMILESC=C(C(=O)O)C(CC(=O)OCCOC)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H20O7/c1-12(15(19)20)17(16(21)22,10-13-6-4-3-5-7-13)11-14(18)24-9-8-23-2/h3-7H,1,8-11H2,2H3,(H,19,20)(H,21,22)
InChIKeyXREDNUOSTLCOND-UHFFFAOYSA-N
XLogP1.52
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

2,2-bis[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioic acid
CID 22289515
2-benzyl-2-[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioate
CID 22289331
2-benzyl-3-methylidene-2-[2-(4-methylphenyl)-2-oxoethyl]butanedioic acid
CID 22289507
3-methylidene-2,2-bis[2-oxo-2-(2-propoxyethoxy)ethyl]butanedioic acid
CID 22289675
2,2-dibenzyl-3-ethoxy-3-oxopropanoic acid
CID 14551025
2-(2-ethylhexyl)-3-methylidene-2-(2-oxo-2-phenylmethoxyethyl)butanedioic acid
CID 22289292
3-methylidene-2,2-bis[2-oxo-2-(1-phenylethoxy)ethyl]butanedioic acid
CID 22288974
(2S)-2-benzyl-2-methoxycarbonylbutanoic acid
CID 45141431
2-(2-methoxyethoxy)-2-methyl-3-phenylpropanoic acid
CID 114990567
2-(2-methoxyethoxy)ethyl 3-phenylpropanoate
CID 70881793
2-benzyl-2-ethoxycarbonylpentanoic acid
CID 103973697
2,2-dibenzyl-3-methylidenepentanedioic acid;dichloromethane
CID 174405810

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2-[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioic acid?
The IUPAC name of 2-benzyl-2-[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioic acid (CID 22289332) is 2-benzyl-2-[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioic acid.
What is the SMILES notation for 2-benzyl-2-[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioic acid?
The canonical SMILES for 2-benzyl-2-[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioic acid is C=C(C(=O)O)C(CC(=O)OCCOC)(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-benzyl-2-[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioic acid?
The InChIKey is XREDNUOSTLCOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O7/c1-12(15(19)20)17(16(21)22,10-13-6-4-3-5-7-13)11-14(18)24-9-8-23-2/h3-7H,1,8-11H2,2H3,(H,19,20)(H,21,22).
What are the key properties of 2-benzyl-2-[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioic acid?
2-benzyl-2-[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioic acid has a molecular weight of 336.34 g/mol, XLogP of 1.52, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioic acid is sourced from PubChem (CID 22289332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).