2-benzyl-2-[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioate

C17H18O7-2 — CID 22289331

IUPAC2-benzyl-2-[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioate
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)/p-2
InChIKeyXREDNUOSTLCOND-UHFFFAOYSA-L
MW334.32 g/mol
LogP-1.15
Rot. Bonds10

About 2-benzyl-2-[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioate

2-benzyl-2-[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioate (PubChem CID 22289331) has the molecular formula C17H18O7-2 and a molecular weight of 334.32 g/mol. Its IUPAC name is 2-benzyl-2-[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioate.

Molecular Properties

Compound Name2-benzyl-2-[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioate
PubChem CID22289331
Molecular FormulaC17H18O7-2
Molecular Weight334.32 g/mol
Exact Mass334.11
IUPAC Name2-benzyl-2-[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioate
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)/p-2
InChIKeyXREDNUOSTLCOND-UHFFFAOYSA-L
XLogP-1.15
TPSA115.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 5-1.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-benzyl-2-[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioic acid
CID 22289332
3-methylidene-2,2-bis(2-oxo-2-phenylmethoxyethyl)butanedioate
CID 22289113
2-benzyl-3-methylidene-2-[2-(3-methylphenoxy)-2-oxoethyl]butanedioate
CID 22289588
lithium;potassium;2-benzyl-2-ethylpropanedioate
CID 139411441
2,2-bis[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioic acid
CID 22289515
calcium 2-benzyl-2-ethylpropanedioate
CID 153423943
2-(2-methoxyethoxy)ethyl 3-phenylpropanoate
CID 70881793
benzyl 2-(2-methoxyethoxy)prop-2-enoate
CID 141018088
2-phenylethyl 4-methoxybutanoate
CID 78885647
2,2-dibenzyl-3-ethoxy-3-oxopropanoic acid
CID 14551025
4-O-benzyl 1-O-[2-(2-methoxyethoxy)ethyl] butanedioate
CID 71416841
3,3-dibenzyl-4-ethoxypent-4-en-2-one
CID 12735122

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2-[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioate?
The IUPAC name of 2-benzyl-2-[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioate (CID 22289331) is 2-benzyl-2-[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioate.
What is the SMILES notation for 2-benzyl-2-[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioate?
The canonical SMILES for 2-benzyl-2-[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioate 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-methylidenebutanedioate?
The InChIKey is XREDNUOSTLCOND-UHFFFAOYSA-L. 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)/p-2.
What are the key properties of 2-benzyl-2-[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioate?
2-benzyl-2-[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioate has a molecular weight of 334.32 g/mol, XLogP of -1.15, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioate is sourced from PubChem (CID 22289331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).