2-(2-ethoxyethyl)-3-methylidene-2-(2-oxohexyl)butanedioic acid

C15H24O6 — CID 22289222

IUPAC2-(2-ethoxyethyl)-3-methylidene-2-(2-oxohexyl)butanedioic acid
SMILESC=C(C(=O)O)C(CCOCC)(CC(=O)CCCC)C(=O)O
InChIInChI=1S/C15H24O6/c1-4-6-7-12(16)10-15(14(19)20,8-9-21-5-2)11(3)13(17)18/h3-10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyNCAGJGNJEXWNSL-UHFFFAOYSA-N
MW300.35 g/mol
LogP2.27
Rot. Bonds12

About 2-(2-ethoxyethyl)-3-methylidene-2-(2-oxohexyl)butanedioic acid

2-(2-ethoxyethyl)-3-methylidene-2-(2-oxohexyl)butanedioic acid (PubChem CID 22289222) has the molecular formula C15H24O6 and a molecular weight of 300.35 g/mol. Its IUPAC name is 2-(2-ethoxyethyl)-3-methylidene-2-(2-oxohexyl)butanedioic acid.

Molecular Properties

Compound Name2-(2-ethoxyethyl)-3-methylidene-2-(2-oxohexyl)butanedioic acid
PubChem CID22289222
Molecular FormulaC15H24O6
Molecular Weight300.35 g/mol
Exact Mass300.16
IUPAC Name2-(2-ethoxyethyl)-3-methylidene-2-(2-oxohexyl)butanedioic acid
SMILESC=C(C(=O)O)C(CCOCC)(CC(=O)CCCC)C(=O)O
InChIInChI=1S/C15H24O6/c1-4-6-7-12(16)10-15(14(19)20,8-9-21-5-2)11(3)13(17)18/h3-10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyNCAGJGNJEXWNSL-UHFFFAOYSA-N
XLogP2.27
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyethyl)-3-methylidene-2-(2-oxohexyl)butanedioic acid?
The IUPAC name of 2-(2-ethoxyethyl)-3-methylidene-2-(2-oxohexyl)butanedioic acid (CID 22289222) is 2-(2-ethoxyethyl)-3-methylidene-2-(2-oxohexyl)butanedioic acid.
What is the SMILES notation for 2-(2-ethoxyethyl)-3-methylidene-2-(2-oxohexyl)butanedioic acid?
The canonical SMILES for 2-(2-ethoxyethyl)-3-methylidene-2-(2-oxohexyl)butanedioic acid is C=C(C(=O)O)C(CCOCC)(CC(=O)CCCC)C(=O)O.
What is the InChIKey of 2-(2-ethoxyethyl)-3-methylidene-2-(2-oxohexyl)butanedioic acid?
The InChIKey is NCAGJGNJEXWNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O6/c1-4-6-7-12(16)10-15(14(19)20,8-9-21-5-2)11(3)13(17)18/h3-10H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-(2-ethoxyethyl)-3-methylidene-2-(2-oxohexyl)butanedioic acid?
2-(2-ethoxyethyl)-3-methylidene-2-(2-oxohexyl)butanedioic acid has a molecular weight of 300.35 g/mol, XLogP of 2.27, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyethyl)-3-methylidene-2-(2-oxohexyl)butanedioic acid is sourced from PubChem (CID 22289222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).