3-methylidene-2,2-bis(2-oxo-2-phenylmethoxyethyl)butanedioate

C23H20O8-2 — CID 22289113

IUPAC3-methylidene-2,2-bis(2-oxo-2-phenylmethoxyethyl)butanedioate
SMILESC=C(C(=O)[O-])C(CC(=O)OCc1ccccc1)(CC(=O)OCc1ccccc1)C(=O)[O-]
InChIInChI=1S/C23H22O8/c1-16(21(26)27)23(22(28)29,12-19(24)30-14-17-8-4-2-5-9-17)13-20(25)31-15-18-10-6-3-7-11-18/h2-11H,1,12-15H2,(H,26,27)(H,28,29)/p-2
InChIKeyMWRPSCPVVSRKCZ-UHFFFAOYSA-L
MW424.41 g/mol
LogP0.30
Rot. Bonds11

About 3-methylidene-2,2-bis(2-oxo-2-phenylmethoxyethyl)butanedioate

3-methylidene-2,2-bis(2-oxo-2-phenylmethoxyethyl)butanedioate (PubChem CID 22289113) has the molecular formula C23H20O8-2 and a molecular weight of 424.41 g/mol. Its IUPAC name is 3-methylidene-2,2-bis(2-oxo-2-phenylmethoxyethyl)butanedioate.

Molecular Properties

Compound Name3-methylidene-2,2-bis(2-oxo-2-phenylmethoxyethyl)butanedioate
PubChem CID22289113
Molecular FormulaC23H20O8-2
Molecular Weight424.41 g/mol
Exact Mass424.12
IUPAC Name3-methylidene-2,2-bis(2-oxo-2-phenylmethoxyethyl)butanedioate
SMILESC=C(C(=O)[O-])C(CC(=O)OCc1ccccc1)(CC(=O)OCc1ccccc1)C(=O)[O-]
InChIInChI=1S/C23H22O8/c1-16(21(26)27)23(22(28)29,12-19(24)30-14-17-8-4-2-5-9-17)13-20(25)31-15-18-10-6-3-7-11-18/h2-11H,1,12-15H2,(H,26,27)(H,28,29)/p-2
InChIKeyMWRPSCPVVSRKCZ-UHFFFAOYSA-L
XLogP0.30
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-2-[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioate
CID 22289331
2-benzyl-3-methylidene-2-[2-(3-methylphenoxy)-2-oxoethyl]butanedioate
CID 22289588
tribenzyl 2-aminopropane-1,2,3-tricarboxylate
CID 44511346
2-phenylmethoxyprop-2-enoic acid
CID 14954752
benzyl 3,3-dimethylpent-4-enoate
CID 13236797
benzyl 4-amino-3,3-dimethyl-4-oxobutanoate
CID 160826290
benzyl 3,3,4-trimethylpentanoate
CID 162413973
benzyl 3,3-dimethoxybutanoate
CID 134185532
silver 4-oxo-4-phenylmethoxybutanoate
CID 22480517
benzyl 2-aminoacetate
CID 122130027
lithium 1-phenylmethoxyethenolate
CID 23696401
(2R)-2-amino-2-benzyl-4-oxo-4-phenylmethoxybutanoic acid
CID 91872641

Frequently Asked Questions

What is the IUPAC name of 3-methylidene-2,2-bis(2-oxo-2-phenylmethoxyethyl)butanedioate?
The IUPAC name of 3-methylidene-2,2-bis(2-oxo-2-phenylmethoxyethyl)butanedioate (CID 22289113) is 3-methylidene-2,2-bis(2-oxo-2-phenylmethoxyethyl)butanedioate.
What is the SMILES notation for 3-methylidene-2,2-bis(2-oxo-2-phenylmethoxyethyl)butanedioate?
The canonical SMILES for 3-methylidene-2,2-bis(2-oxo-2-phenylmethoxyethyl)butanedioate is C=C(C(=O)[O-])C(CC(=O)OCc1ccccc1)(CC(=O)OCc1ccccc1)C(=O)[O-].
What is the InChIKey of 3-methylidene-2,2-bis(2-oxo-2-phenylmethoxyethyl)butanedioate?
The InChIKey is MWRPSCPVVSRKCZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H22O8/c1-16(21(26)27)23(22(28)29,12-19(24)30-14-17-8-4-2-5-9-17)13-20(25)31-15-18-10-6-3-7-11-18/h2-11H,1,12-15H2,(H,26,27)(H,28,29)/p-2.
What are the key properties of 3-methylidene-2,2-bis(2-oxo-2-phenylmethoxyethyl)butanedioate?
3-methylidene-2,2-bis(2-oxo-2-phenylmethoxyethyl)butanedioate has a molecular weight of 424.41 g/mol, XLogP of 0.30, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-2,2-bis(2-oxo-2-phenylmethoxyethyl)butanedioate is sourced from PubChem (CID 22289113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).