3-methyl-4-oxo-4-(3-oxopent-4-enoxy)butanoic acid

C10H14O5 — CID 175183402

IUPAC3-methyl-4-oxo-4-(3-oxopent-4-enoxy)butanoic acid
SMILESC=CC(=O)CCOC(=O)C(C)CC(=O)O
InChIInChI=1S/C10H14O5/c1-3-8(11)4-5-15-10(14)7(2)6-9(12)13/h3,7H,1,4-6H2,2H3,(H,12,13)
InChIKeyFYLUWAMXSXXRFG-UHFFFAOYSA-N
MW214.22 g/mol
LogP0.79
Rot. Bonds7

About 3-methyl-4-oxo-4-(3-oxopent-4-enoxy)butanoic acid

3-methyl-4-oxo-4-(3-oxopent-4-enoxy)butanoic acid (PubChem CID 175183402) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is 3-methyl-4-oxo-4-(3-oxopent-4-enoxy)butanoic acid.

Molecular Properties

Compound Name3-methyl-4-oxo-4-(3-oxopent-4-enoxy)butanoic acid
PubChem CID175183402
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name3-methyl-4-oxo-4-(3-oxopent-4-enoxy)butanoic acid
SMILESC=CC(=O)CCOC(=O)C(C)CC(=O)O
InChIInChI=1S/C10H14O5/c1-3-8(11)4-5-15-10(14)7(2)6-9(12)13/h3,7H,1,4-6H2,2H3,(H,12,13)
InChIKeyFYLUWAMXSXXRFG-UHFFFAOYSA-N
XLogP0.79
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-oxo-4-(3-oxopent-4-enoxy)butanoic acid?
The IUPAC name of 3-methyl-4-oxo-4-(3-oxopent-4-enoxy)butanoic acid (CID 175183402) is 3-methyl-4-oxo-4-(3-oxopent-4-enoxy)butanoic acid.
What is the SMILES notation for 3-methyl-4-oxo-4-(3-oxopent-4-enoxy)butanoic acid?
The canonical SMILES for 3-methyl-4-oxo-4-(3-oxopent-4-enoxy)butanoic acid is C=CC(=O)CCOC(=O)C(C)CC(=O)O.
What is the InChIKey of 3-methyl-4-oxo-4-(3-oxopent-4-enoxy)butanoic acid?
The InChIKey is FYLUWAMXSXXRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5/c1-3-8(11)4-5-15-10(14)7(2)6-9(12)13/h3,7H,1,4-6H2,2H3,(H,12,13).
What are the key properties of 3-methyl-4-oxo-4-(3-oxopent-4-enoxy)butanoic acid?
3-methyl-4-oxo-4-(3-oxopent-4-enoxy)butanoic acid has a molecular weight of 214.22 g/mol, XLogP of 0.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-oxo-4-(3-oxopent-4-enoxy)butanoic acid is sourced from PubChem (CID 175183402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).