2-(1,1,2-triethoxypropyl)butanedioic acid

C13H24O7 — CID 22253884

IUPAC2-(1,1,2-triethoxypropyl)butanedioic acid
SMILESCCOC(C)C(OCC)(OCC)C(CC(=O)O)C(=O)O
InChIInChI=1S/C13H24O7/c1-5-18-9(4)13(19-6-2,20-7-3)10(12(16)17)8-11(14)15/h9-10H,5-8H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyVYCWQPMJFZBBRI-UHFFFAOYSA-N
MW292.33 g/mol
LogP1.36
Rot. Bonds11

About 2-(1,1,2-triethoxypropyl)butanedioic acid

2-(1,1,2-triethoxypropyl)butanedioic acid (PubChem CID 22253884) has the molecular formula C13H24O7 and a molecular weight of 292.33 g/mol. Its IUPAC name is 2-(1,1,2-triethoxypropyl)butanedioic acid.

Molecular Properties

Compound Name2-(1,1,2-triethoxypropyl)butanedioic acid
PubChem CID22253884
Molecular FormulaC13H24O7
Molecular Weight292.33 g/mol
Exact Mass292.15
IUPAC Name2-(1,1,2-triethoxypropyl)butanedioic acid
SMILESCCOC(C)C(OCC)(OCC)C(CC(=O)O)C(=O)O
InChIInChI=1S/C13H24O7/c1-5-18-9(4)13(19-6-2,20-7-3)10(12(16)17)8-11(14)15/h9-10H,5-8H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyVYCWQPMJFZBBRI-UHFFFAOYSA-N
XLogP1.36
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2-triethoxypropyl)butanedioic acid?
The IUPAC name of 2-(1,1,2-triethoxypropyl)butanedioic acid (CID 22253884) is 2-(1,1,2-triethoxypropyl)butanedioic acid.
What is the SMILES notation for 2-(1,1,2-triethoxypropyl)butanedioic acid?
The canonical SMILES for 2-(1,1,2-triethoxypropyl)butanedioic acid is CCOC(C)C(OCC)(OCC)C(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(1,1,2-triethoxypropyl)butanedioic acid?
The InChIKey is VYCWQPMJFZBBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O7/c1-5-18-9(4)13(19-6-2,20-7-3)10(12(16)17)8-11(14)15/h9-10H,5-8H2,1-4H3,(H,14,15)(H,16,17).
What are the key properties of 2-(1,1,2-triethoxypropyl)butanedioic acid?
2-(1,1,2-triethoxypropyl)butanedioic acid has a molecular weight of 292.33 g/mol, XLogP of 1.36, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2-triethoxypropyl)butanedioic acid is sourced from PubChem (CID 22253884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).