2-ethyl-3-oxo-2-prop-2-enoyloxypentanoic acid

C10H14O5 — CID 174543252

IUPAC2-ethyl-3-oxo-2-prop-2-enoyloxypentanoic acid
SMILESC=CC(=O)OC(CC)(C(=O)O)C(=O)CC
InChIInChI=1S/C10H14O5/c1-4-7(11)10(6-3,9(13)14)15-8(12)5-2/h5H,2,4,6H2,1,3H3,(H,13,14)
InChIKeyISSDWEFTWSJWHS-UHFFFAOYSA-N
MW214.22 g/mol
LogP0.93
Rot. Bonds6

About 2-ethyl-3-oxo-2-prop-2-enoyloxypentanoic acid

2-ethyl-3-oxo-2-prop-2-enoyloxypentanoic acid (PubChem CID 174543252) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is 2-ethyl-3-oxo-2-prop-2-enoyloxypentanoic acid.

Molecular Properties

Compound Name2-ethyl-3-oxo-2-prop-2-enoyloxypentanoic acid
PubChem CID174543252
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name2-ethyl-3-oxo-2-prop-2-enoyloxypentanoic acid
SMILESC=CC(=O)OC(CC)(C(=O)O)C(=O)CC
InChIInChI=1S/C10H14O5/c1-4-7(11)10(6-3,9(13)14)15-8(12)5-2/h5H,2,4,6H2,1,3H3,(H,13,14)
InChIKeyISSDWEFTWSJWHS-UHFFFAOYSA-N
XLogP0.93
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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-ethyl-3-oxo-2-prop-2-enoyloxypentanoic acid?
The IUPAC name of 2-ethyl-3-oxo-2-prop-2-enoyloxypentanoic acid (CID 174543252) is 2-ethyl-3-oxo-2-prop-2-enoyloxypentanoic acid.
What is the SMILES notation for 2-ethyl-3-oxo-2-prop-2-enoyloxypentanoic acid?
The canonical SMILES for 2-ethyl-3-oxo-2-prop-2-enoyloxypentanoic acid is C=CC(=O)OC(CC)(C(=O)O)C(=O)CC.
What is the InChIKey of 2-ethyl-3-oxo-2-prop-2-enoyloxypentanoic acid?
The InChIKey is ISSDWEFTWSJWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5/c1-4-7(11)10(6-3,9(13)14)15-8(12)5-2/h5H,2,4,6H2,1,3H3,(H,13,14).
What are the key properties of 2-ethyl-3-oxo-2-prop-2-enoyloxypentanoic acid?
2-ethyl-3-oxo-2-prop-2-enoyloxypentanoic acid has a molecular weight of 214.22 g/mol, XLogP of 0.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-oxo-2-prop-2-enoyloxypentanoic acid is sourced from PubChem (CID 174543252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).