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

C22H30O5 — CID 22289416

IUPAC2-(2-ethylhexyl)-3-methylidene-2-(2-oxo-3-phenylpropyl)butanedioic acid
SMILESC=C(C(=O)O)C(CC(=O)Cc1ccccc1)(CC(CC)CCCC)C(=O)O
InChIInChI=1S/C22H30O5/c1-4-6-10-17(5-2)14-22(21(26)27,16(3)20(24)25)15-19(23)13-18-11-8-7-9-12-18/h7-9,11-12,17H,3-6,10,13-15H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyVHROUNKYBMHFOW-UHFFFAOYSA-N
MW374.48 g/mol
LogP4.51
Rot. Bonds13

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

2-(2-ethylhexyl)-3-methylidene-2-(2-oxo-3-phenylpropyl)butanedioic acid (PubChem CID 22289416) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is 2-(2-ethylhexyl)-3-methylidene-2-(2-oxo-3-phenylpropyl)butanedioic acid.

Molecular Properties

Compound Name2-(2-ethylhexyl)-3-methylidene-2-(2-oxo-3-phenylpropyl)butanedioic acid
PubChem CID22289416
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Name2-(2-ethylhexyl)-3-methylidene-2-(2-oxo-3-phenylpropyl)butanedioic acid
SMILESC=C(C(=O)O)C(CC(=O)Cc1ccccc1)(CC(CC)CCCC)C(=O)O
InChIInChI=1S/C22H30O5/c1-4-6-10-17(5-2)14-22(21(26)27,16(3)20(24)25)15-19(23)13-18-11-8-7-9-12-18/h7-9,11-12,17H,3-6,10,13-15H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyVHROUNKYBMHFOW-UHFFFAOYSA-N
XLogP4.51
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-2-phenylmethoxyethyl)butanedioic acid
CID 22289292
2-(2-ethylhexyl)-2-(2-methoxy-2-oxoethyl)-3-methylidenebutanedioic acid
CID 22289581
3-benzyl-5-ethylnonan-3-ol
CID 79007570
2-(3-phenylprop-1-en-2-yl)hexanoic acid
CID 134980691
2-cyano-5-ethyl-2-(2-ethylhexyl)-3,3-diphenylnonanoic acid
CID 66702233
3-benzyl-5-ethyl-3-(4-methylcyclohexyl)nonanoic acid
CID 121349071
2-ethylhexyl 2-methylprop-2-enoate;methyl 2-benzylprop-2-enoate
CID 174900892
benzoic acid;2-ethyl-N,N-dimethylhexan-1-amine
CID 175078681
2-(2-ethylhexyl)-3-methylidene-2-(2-oxopropyl)butanedioate
CID 22289341
1-phenylheptadecan-2-one
CID 12920609
2-phenyl-N-[1-[(2-phenylacetyl)amino]pentyl]acetamide
CID 71451972
2-ethylhexyl diphenyl phosphate;2-methylprop-2-enoic acid
CID 67913752

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylhexyl)-3-methylidene-2-(2-oxo-3-phenylpropyl)butanedioic acid?
The IUPAC name of 2-(2-ethylhexyl)-3-methylidene-2-(2-oxo-3-phenylpropyl)butanedioic acid (CID 22289416) is 2-(2-ethylhexyl)-3-methylidene-2-(2-oxo-3-phenylpropyl)butanedioic acid.
What is the SMILES notation for 2-(2-ethylhexyl)-3-methylidene-2-(2-oxo-3-phenylpropyl)butanedioic acid?
The canonical SMILES for 2-(2-ethylhexyl)-3-methylidene-2-(2-oxo-3-phenylpropyl)butanedioic acid is C=C(C(=O)O)C(CC(=O)Cc1ccccc1)(CC(CC)CCCC)C(=O)O.
What is the InChIKey of 2-(2-ethylhexyl)-3-methylidene-2-(2-oxo-3-phenylpropyl)butanedioic acid?
The InChIKey is VHROUNKYBMHFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O5/c1-4-6-10-17(5-2)14-22(21(26)27,16(3)20(24)25)15-19(23)13-18-11-8-7-9-12-18/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-3-phenylpropyl)butanedioic acid?
2-(2-ethylhexyl)-3-methylidene-2-(2-oxo-3-phenylpropyl)butanedioic acid has a molecular weight of 374.48 g/mol, XLogP of 4.51, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylhexyl)-3-methylidene-2-(2-oxo-3-phenylpropyl)butanedioic acid is sourced from PubChem (CID 22289416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).