2-(2-ethylhexyl)-3-methylidene-2-(2-oxo-2-phenylmethoxyethyl)butanedioic acid

C22H30O6 — CID 22289292

IUPAC2-(2-ethylhexyl)-3-methylidene-2-(2-oxo-2-phenylmethoxyethyl)butanedioic acid
SMILESC=C(C(=O)O)C(CC(=O)OCc1ccccc1)(CC(CC)CCCC)C(=O)O
InChIInChI=1S/C22H30O6/c1-4-6-10-17(5-2)13-22(21(26)27,16(3)20(24)25)14-19(23)28-15-18-11-8-7-9-12-18/h7-9,11-12,17H,3-6,10,13-15H2,1-2H3,(H,24,25)(H,26,27)
InChIKeySSKREKNPYQHWQX-UHFFFAOYSA-N
MW390.48 g/mol
LogP4.44
Rot. Bonds13

About 2-(2-ethylhexyl)-3-methylidene-2-(2-oxo-2-phenylmethoxyethyl)butanedioic acid

2-(2-ethylhexyl)-3-methylidene-2-(2-oxo-2-phenylmethoxyethyl)butanedioic acid (PubChem CID 22289292) has the molecular formula C22H30O6 and a molecular weight of 390.48 g/mol. Its IUPAC name is 2-(2-ethylhexyl)-3-methylidene-2-(2-oxo-2-phenylmethoxyethyl)butanedioic acid.

Molecular Properties

Compound Name2-(2-ethylhexyl)-3-methylidene-2-(2-oxo-2-phenylmethoxyethyl)butanedioic acid
PubChem CID22289292
Molecular FormulaC22H30O6
Molecular Weight390.48 g/mol
Exact Mass390.20
IUPAC Name2-(2-ethylhexyl)-3-methylidene-2-(2-oxo-2-phenylmethoxyethyl)butanedioic acid
SMILESC=C(C(=O)O)C(CC(=O)OCc1ccccc1)(CC(CC)CCCC)C(=O)O
InChIInChI=1S/C22H30O6/c1-4-6-10-17(5-2)13-22(21(26)27,16(3)20(24)25)14-19(23)28-15-18-11-8-7-9-12-18/h7-9,11-12,17H,3-6,10,13-15H2,1-2H3,(H,24,25)(H,26,27)
InChIKeySSKREKNPYQHWQX-UHFFFAOYSA-N
XLogP4.44
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 54.44
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-ethylhexyl)-3-methylidene-2-(2-oxo-3-phenylpropyl)butanedioic acid
CID 22289416
2-(2-ethylhexyl)-2-(2-methoxy-2-oxoethyl)-3-methylidenebutanedioic acid
CID 22289581
2-benzyl-2-[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioic acid
CID 22289332
benzyl 2-butylhexanoate
CID 175287311
3-methylidene-2,2-bis(2-oxo-2-phenylmethoxyethyl)butanedioate
CID 22289113
benzyl 2-ethylhexanoate;hydrochloride
CID 141200166
benzyl 6-hydroxydecanoate
CID 154601453
benzyl 3-[(dimethylamino)methyl]pentanoate
CID 166987758
benzyl (3S)-3-aminopentanoate
CID 89472657
benzyl 3,4-dimethylhexanoate
CID 123356915
benzyl 3,3,4-trimethylpentanoate
CID 162413973
benzyl heptadecanoate
CID 522569

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylhexyl)-3-methylidene-2-(2-oxo-2-phenylmethoxyethyl)butanedioic acid?
The IUPAC name of 2-(2-ethylhexyl)-3-methylidene-2-(2-oxo-2-phenylmethoxyethyl)butanedioic acid (CID 22289292) is 2-(2-ethylhexyl)-3-methylidene-2-(2-oxo-2-phenylmethoxyethyl)butanedioic acid.
What is the SMILES notation for 2-(2-ethylhexyl)-3-methylidene-2-(2-oxo-2-phenylmethoxyethyl)butanedioic acid?
The canonical SMILES for 2-(2-ethylhexyl)-3-methylidene-2-(2-oxo-2-phenylmethoxyethyl)butanedioic acid is C=C(C(=O)O)C(CC(=O)OCc1ccccc1)(CC(CC)CCCC)C(=O)O.
What is the InChIKey of 2-(2-ethylhexyl)-3-methylidene-2-(2-oxo-2-phenylmethoxyethyl)butanedioic acid?
The InChIKey is SSKREKNPYQHWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O6/c1-4-6-10-17(5-2)13-22(21(26)27,16(3)20(24)25)14-19(23)28-15-18-11-8-7-9-12-18/h7-9,11-12,17H,3-6,10,13-15H2,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 2-(2-ethylhexyl)-3-methylidene-2-(2-oxo-2-phenylmethoxyethyl)butanedioic acid?
2-(2-ethylhexyl)-3-methylidene-2-(2-oxo-2-phenylmethoxyethyl)butanedioic acid has a molecular weight of 390.48 g/mol, XLogP of 4.44, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylhexyl)-3-methylidene-2-(2-oxo-2-phenylmethoxyethyl)butanedioic acid is sourced from PubChem (CID 22289292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).