4-O-chloro 1-O-formyl butanedioate

C5H5ClO5 — CID 57452790

IUPAC4-O-chloro 1-O-formyl butanedioate
SMILESO=COC(=O)CCC(=O)OCl
InChIInChI=1S/C5H5ClO5/c6-11-5(9)2-1-4(8)10-3-7/h3H,1-2H2
InChIKeyCLWOZSFMCJMDHA-UHFFFAOYSA-N
MW180.54 g/mol
LogP0.16
Rot. Bonds4

About 4-O-chloro 1-O-formyl butanedioate

4-O-chloro 1-O-formyl butanedioate (PubChem CID 57452790) has the molecular formula C5H5ClO5 and a molecular weight of 180.54 g/mol. Its IUPAC name is 4-O-chloro 1-O-formyl butanedioate.

Molecular Properties

Compound Name4-O-chloro 1-O-formyl butanedioate
PubChem CID57452790
Molecular FormulaC5H5ClO5
Molecular Weight180.54 g/mol
Exact Mass179.98
IUPAC Name4-O-chloro 1-O-formyl butanedioate
SMILESO=COC(=O)CCC(=O)OCl
InChIInChI=1S/C5H5ClO5/c6-11-5(9)2-1-4(8)10-3-7/h3H,1-2H2
InChIKeyCLWOZSFMCJMDHA-UHFFFAOYSA-N
XLogP0.16
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.54
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-O-chloro 1-O-formyl butanedioate?
The IUPAC name of 4-O-chloro 1-O-formyl butanedioate (CID 57452790) is 4-O-chloro 1-O-formyl butanedioate.
What is the SMILES notation for 4-O-chloro 1-O-formyl butanedioate?
The canonical SMILES for 4-O-chloro 1-O-formyl butanedioate is O=COC(=O)CCC(=O)OCl.
What is the InChIKey of 4-O-chloro 1-O-formyl butanedioate?
The InChIKey is CLWOZSFMCJMDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClO5/c6-11-5(9)2-1-4(8)10-3-7/h3H,1-2H2.
What are the key properties of 4-O-chloro 1-O-formyl butanedioate?
4-O-chloro 1-O-formyl butanedioate has a molecular weight of 180.54 g/mol, XLogP of 0.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-chloro 1-O-formyl butanedioate is sourced from PubChem (CID 57452790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).