2,3-dimethyl-4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoic acid

C11H16O6 — CID 20581923

IUPAC2,3-dimethyl-4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoic acid
SMILESC=CC(=O)OCCOC(=O)C(C)C(C)C(=O)O
InChIInChI=1S/C11H16O6/c1-4-9(12)16-5-6-17-11(15)8(3)7(2)10(13)14/h4,7-8H,1,5-6H2,2-3H3,(H,13,14)
InChIKeyBMNVIDMKDWMADT-UHFFFAOYSA-N
MW244.24 g/mol
LogP0.62
Rot. Bonds7

About 2,3-dimethyl-4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoic acid

2,3-dimethyl-4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoic acid (PubChem CID 20581923) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is 2,3-dimethyl-4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoic acid
PubChem CID20581923
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Name2,3-dimethyl-4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoic acid
SMILESC=CC(=O)OCCOC(=O)C(C)C(C)C(=O)O
InChIInChI=1S/C11H16O6/c1-4-9(12)16-5-6-17-11(15)8(3)7(2)10(13)14/h4,7-8H,1,5-6H2,2-3H3,(H,13,14)
InChIKeyBMNVIDMKDWMADT-UHFFFAOYSA-N
XLogP0.62
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2,3-dimethyl-4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoic acid?
The IUPAC name of 2,3-dimethyl-4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoic acid (CID 20581923) is 2,3-dimethyl-4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoic acid.
What is the SMILES notation for 2,3-dimethyl-4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoic acid?
The canonical SMILES for 2,3-dimethyl-4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoic acid is C=CC(=O)OCCOC(=O)C(C)C(C)C(=O)O.
What is the InChIKey of 2,3-dimethyl-4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoic acid?
The InChIKey is BMNVIDMKDWMADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O6/c1-4-9(12)16-5-6-17-11(15)8(3)7(2)10(13)14/h4,7-8H,1,5-6H2,2-3H3,(H,13,14).
What are the key properties of 2,3-dimethyl-4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoic acid?
2,3-dimethyl-4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoic acid has a molecular weight of 244.24 g/mol, XLogP of 0.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoic acid is sourced from PubChem (CID 20581923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).