4-oxo-4-(2-prop-2-enoxyethoxy)butanoic acid

C9H14O5 — CID 18551471

IUPAC4-oxo-4-(2-prop-2-enoxyethoxy)butanoic acid
SMILESC=CCOCCOC(=O)CCC(=O)O
InChIInChI=1S/C9H14O5/c1-2-5-13-6-7-14-9(12)4-3-8(10)11/h2H,1,3-7H2,(H,10,11)
InChIKeyQZONYDZAHKMNMT-UHFFFAOYSA-N
MW202.21 g/mol
LogP0.60
Rot. Bonds8

About 4-oxo-4-(2-prop-2-enoxyethoxy)butanoic acid

4-oxo-4-(2-prop-2-enoxyethoxy)butanoic acid (PubChem CID 18551471) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is 4-oxo-4-(2-prop-2-enoxyethoxy)butanoic acid.

Molecular Properties

Compound Name4-oxo-4-(2-prop-2-enoxyethoxy)butanoic acid
PubChem CID18551471
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name4-oxo-4-(2-prop-2-enoxyethoxy)butanoic acid
SMILESC=CCOCCOC(=O)CCC(=O)O
InChIInChI=1S/C9H14O5/c1-2-5-13-6-7-14-9(12)4-3-8(10)11/h2H,1,3-7H2,(H,10,11)
InChIKeyQZONYDZAHKMNMT-UHFFFAOYSA-N
XLogP0.60
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(2-prop-2-enoxyethoxy)butanoic acid?
The IUPAC name of 4-oxo-4-(2-prop-2-enoxyethoxy)butanoic acid (CID 18551471) is 4-oxo-4-(2-prop-2-enoxyethoxy)butanoic acid.
What is the SMILES notation for 4-oxo-4-(2-prop-2-enoxyethoxy)butanoic acid?
The canonical SMILES for 4-oxo-4-(2-prop-2-enoxyethoxy)butanoic acid is C=CCOCCOC(=O)CCC(=O)O.
What is the InChIKey of 4-oxo-4-(2-prop-2-enoxyethoxy)butanoic acid?
The InChIKey is QZONYDZAHKMNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5/c1-2-5-13-6-7-14-9(12)4-3-8(10)11/h2H,1,3-7H2,(H,10,11).
What are the key properties of 4-oxo-4-(2-prop-2-enoxyethoxy)butanoic acid?
4-oxo-4-(2-prop-2-enoxyethoxy)butanoic acid has a molecular weight of 202.21 g/mol, XLogP of 0.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(2-prop-2-enoxyethoxy)butanoic acid is sourced from PubChem (CID 18551471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).