3-methylidene-2,2-bis[2-oxo-2-(1-phenylethoxy)ethyl]butanedioic acid

C25H26O8 — CID 22288974

IUPAC3-methylidene-2,2-bis[2-oxo-2-(1-phenylethoxy)ethyl]butanedioic acid
SMILESC=C(C(=O)O)C(CC(=O)OC(C)c1ccccc1)(CC(=O)OC(C)c1ccccc1)C(=O)O
InChIInChI=1S/C25H26O8/c1-16(23(28)29)25(24(30)31,14-21(26)32-17(2)19-10-6-4-7-11-19)15-22(27)33-18(3)20-12-8-5-9-13-20/h4-13,17-18H,1,14-15H2,2-3H3,(H,28,29)(H,30,31)
InChIKeyGUPAVZIRYIRBOD-UHFFFAOYSA-N
MW454.48 g/mol
LogP4.09
Rot. Bonds11

About 3-methylidene-2,2-bis[2-oxo-2-(1-phenylethoxy)ethyl]butanedioic acid

3-methylidene-2,2-bis[2-oxo-2-(1-phenylethoxy)ethyl]butanedioic acid (PubChem CID 22288974) has the molecular formula C25H26O8 and a molecular weight of 454.48 g/mol. Its IUPAC name is 3-methylidene-2,2-bis[2-oxo-2-(1-phenylethoxy)ethyl]butanedioic acid.

Molecular Properties

Compound Name3-methylidene-2,2-bis[2-oxo-2-(1-phenylethoxy)ethyl]butanedioic acid
PubChem CID22288974
Molecular FormulaC25H26O8
Molecular Weight454.48 g/mol
Exact Mass454.16
IUPAC Name3-methylidene-2,2-bis[2-oxo-2-(1-phenylethoxy)ethyl]butanedioic acid
SMILESC=C(C(=O)O)C(CC(=O)OC(C)c1ccccc1)(CC(=O)OC(C)c1ccccc1)C(=O)O
InChIInChI=1S/C25H26O8/c1-16(23(28)29)25(24(30)31,14-21(26)32-17(2)19-10-6-4-7-11-19)15-22(27)33-18(3)20-12-8-5-9-13-20/h4-13,17-18H,1,14-15H2,2-3H3,(H,28,29)(H,30,31)
InChIKeyGUPAVZIRYIRBOD-UHFFFAOYSA-N
XLogP4.09
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-phenylethyl] 2-chloroacetate
CID 14113253
[(1S)-1-phenylethyl] 2-aminoacetate
CID 92978574
ethanol;1-phenylethyl propanoate
CID 175279617
[(1S)-1-phenylethyl] 2-phenylacetate
CID 70824875
methane;1-phenylethyl butanoate
CID 175131064
[(1S)-1-phenylethyl] 3-phenylpropanoate
CID 102211488
1-phenylethyl 4-(propan-2-ylamino)butanoate
CID 61278056
1-phenylethyl 3-anilinopropanoate
CID 61277472
[(1R)-1-phenylethyl] 2,2-diphenylacetate
CID 11001611
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
1-phenylethyl 3-methyl-2-methylidenepentanoate
CID 118040236
1-phenylethyl butanoate;1-phenylethyl propanoate
CID 174922545

Frequently Asked Questions

What is the IUPAC name of 3-methylidene-2,2-bis[2-oxo-2-(1-phenylethoxy)ethyl]butanedioic acid?
The IUPAC name of 3-methylidene-2,2-bis[2-oxo-2-(1-phenylethoxy)ethyl]butanedioic acid (CID 22288974) is 3-methylidene-2,2-bis[2-oxo-2-(1-phenylethoxy)ethyl]butanedioic acid.
What is the SMILES notation for 3-methylidene-2,2-bis[2-oxo-2-(1-phenylethoxy)ethyl]butanedioic acid?
The canonical SMILES for 3-methylidene-2,2-bis[2-oxo-2-(1-phenylethoxy)ethyl]butanedioic acid is C=C(C(=O)O)C(CC(=O)OC(C)c1ccccc1)(CC(=O)OC(C)c1ccccc1)C(=O)O.
What is the InChIKey of 3-methylidene-2,2-bis[2-oxo-2-(1-phenylethoxy)ethyl]butanedioic acid?
The InChIKey is GUPAVZIRYIRBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O8/c1-16(23(28)29)25(24(30)31,14-21(26)32-17(2)19-10-6-4-7-11-19)15-22(27)33-18(3)20-12-8-5-9-13-20/h4-13,17-18H,1,14-15H2,2-3H3,(H,28,29)(H,30,31).
What are the key properties of 3-methylidene-2,2-bis[2-oxo-2-(1-phenylethoxy)ethyl]butanedioic acid?
3-methylidene-2,2-bis[2-oxo-2-(1-phenylethoxy)ethyl]butanedioic acid has a molecular weight of 454.48 g/mol, XLogP of 4.09, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-2,2-bis[2-oxo-2-(1-phenylethoxy)ethyl]butanedioic acid is sourced from PubChem (CID 22288974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).