2-[2-(2-methylprop-2-enoxy)ethyl]-3-oxobutanoic acid

C10H16O4 — CID 87245937

IUPAC2-[2-(2-methylprop-2-enoxy)ethyl]-3-oxobutanoic acid
SMILESC=C(C)COCCC(C(C)=O)C(=O)O
InChIInChI=1S/C10H16O4/c1-7(2)6-14-5-4-9(8(3)11)10(12)13/h9H,1,4-6H2,2-3H3,(H,12,13)
InChIKeyRXNVOKIIXFWWAS-UHFFFAOYSA-N
MW200.23 g/mol
LogP1.26
Rot. Bonds7

About 2-[2-(2-methylprop-2-enoxy)ethyl]-3-oxobutanoic acid

2-[2-(2-methylprop-2-enoxy)ethyl]-3-oxobutanoic acid (PubChem CID 87245937) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is 2-[2-(2-methylprop-2-enoxy)ethyl]-3-oxobutanoic acid.

Molecular Properties

Compound Name2-[2-(2-methylprop-2-enoxy)ethyl]-3-oxobutanoic acid
PubChem CID87245937
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name2-[2-(2-methylprop-2-enoxy)ethyl]-3-oxobutanoic acid
SMILESC=C(C)COCCC(C(C)=O)C(=O)O
InChIInChI=1S/C10H16O4/c1-7(2)6-14-5-4-9(8(3)11)10(12)13/h9H,1,4-6H2,2-3H3,(H,12,13)
InChIKeyRXNVOKIIXFWWAS-UHFFFAOYSA-N
XLogP1.26
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylprop-2-enoxy)ethyl]-3-oxobutanoic acid?
The IUPAC name of 2-[2-(2-methylprop-2-enoxy)ethyl]-3-oxobutanoic acid (CID 87245937) is 2-[2-(2-methylprop-2-enoxy)ethyl]-3-oxobutanoic acid.
What is the SMILES notation for 2-[2-(2-methylprop-2-enoxy)ethyl]-3-oxobutanoic acid?
The canonical SMILES for 2-[2-(2-methylprop-2-enoxy)ethyl]-3-oxobutanoic acid is C=C(C)COCCC(C(C)=O)C(=O)O.
What is the InChIKey of 2-[2-(2-methylprop-2-enoxy)ethyl]-3-oxobutanoic acid?
The InChIKey is RXNVOKIIXFWWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-7(2)6-14-5-4-9(8(3)11)10(12)13/h9H,1,4-6H2,2-3H3,(H,12,13).
What are the key properties of 2-[2-(2-methylprop-2-enoxy)ethyl]-3-oxobutanoic acid?
2-[2-(2-methylprop-2-enoxy)ethyl]-3-oxobutanoic acid has a molecular weight of 200.23 g/mol, XLogP of 1.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylprop-2-enoxy)ethyl]-3-oxobutanoic acid is sourced from PubChem (CID 87245937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).