4-(2-methoxypropoxy)-4-oxobut-2-enoic acid

C8H12O5 — CID 54339045

IUPAC4-(2-methoxypropoxy)-4-oxobut-2-enoic acid
SMILESCOC(C)COC(=O)C=CC(=O)O
InChIInChI=1S/C8H12O5/c1-6(12-2)5-13-8(11)4-3-7(9)10/h3-4,6H,5H2,1-2H3,(H,9,10)
InChIKeyTXPZHSWKQKXDPJ-UHFFFAOYSA-N
MW188.18 g/mol
LogP0.21
Rot. Bonds5

About 4-(2-methoxypropoxy)-4-oxobut-2-enoic acid

4-(2-methoxypropoxy)-4-oxobut-2-enoic acid (PubChem CID 54339045) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is 4-(2-methoxypropoxy)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(2-methoxypropoxy)-4-oxobut-2-enoic acid
PubChem CID54339045
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Name4-(2-methoxypropoxy)-4-oxobut-2-enoic acid
SMILESCOC(C)COC(=O)C=CC(=O)O
InChIInChI=1S/C8H12O5/c1-6(12-2)5-13-8(11)4-3-7(9)10/h3-4,6H,5H2,1-2H3,(H,9,10)
InChIKeyTXPZHSWKQKXDPJ-UHFFFAOYSA-N
XLogP0.21
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 50.21
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 4-(2-methoxypropoxy)-4-oxobut-2-enoic acid?
The IUPAC name of 4-(2-methoxypropoxy)-4-oxobut-2-enoic acid (CID 54339045) is 4-(2-methoxypropoxy)-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(2-methoxypropoxy)-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(2-methoxypropoxy)-4-oxobut-2-enoic acid is COC(C)COC(=O)C=CC(=O)O.
What is the InChIKey of 4-(2-methoxypropoxy)-4-oxobut-2-enoic acid?
The InChIKey is TXPZHSWKQKXDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O5/c1-6(12-2)5-13-8(11)4-3-7(9)10/h3-4,6H,5H2,1-2H3,(H,9,10).
What are the key properties of 4-(2-methoxypropoxy)-4-oxobut-2-enoic acid?
4-(2-methoxypropoxy)-4-oxobut-2-enoic acid has a molecular weight of 188.18 g/mol, XLogP of 0.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxypropoxy)-4-oxobut-2-enoic acid is sourced from PubChem (CID 54339045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).