bis(formyloxymethyl) 2-hydroxybutanedioate

C8H10O9 — CID 174529204

IUPACbis(formyloxymethyl) 2-hydroxybutanedioate
SMILESO=COCOC(=O)CC(O)C(=O)OCOC=O
InChIInChI=1S/C8H10O9/c9-2-14-4-16-7(12)1-6(11)8(13)17-5-15-3-10/h2-3,6,11H,1,4-5H2
InChIKeyHNAGWHCGWKZSIQ-UHFFFAOYSA-N
MW250.16 g/mol
LogP-1.92
Rot. Bonds9

About bis(formyloxymethyl) 2-hydroxybutanedioate

bis(formyloxymethyl) 2-hydroxybutanedioate (PubChem CID 174529204) has the molecular formula C8H10O9 and a molecular weight of 250.16 g/mol. Its IUPAC name is bis(formyloxymethyl) 2-hydroxybutanedioate.

Molecular Properties

Compound Namebis(formyloxymethyl) 2-hydroxybutanedioate
PubChem CID174529204
Molecular FormulaC8H10O9
Molecular Weight250.16 g/mol
Exact Mass250.03
IUPAC Namebis(formyloxymethyl) 2-hydroxybutanedioate
SMILESO=COCOC(=O)CC(O)C(=O)OCOC=O
InChIInChI=1S/C8H10O9/c9-2-14-4-16-7(12)1-6(11)8(13)17-5-15-3-10/h2-3,6,11H,1,4-5H2
InChIKeyHNAGWHCGWKZSIQ-UHFFFAOYSA-N
XLogP-1.92
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.16
LogP ≤ 5-1.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(formyloxymethyl) 2-hydroxybutanedioate?
The IUPAC name of bis(formyloxymethyl) 2-hydroxybutanedioate (CID 174529204) is bis(formyloxymethyl) 2-hydroxybutanedioate.
What is the SMILES notation for bis(formyloxymethyl) 2-hydroxybutanedioate?
The canonical SMILES for bis(formyloxymethyl) 2-hydroxybutanedioate is O=COCOC(=O)CC(O)C(=O)OCOC=O.
What is the InChIKey of bis(formyloxymethyl) 2-hydroxybutanedioate?
The InChIKey is HNAGWHCGWKZSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O9/c9-2-14-4-16-7(12)1-6(11)8(13)17-5-15-3-10/h2-3,6,11H,1,4-5H2.
What are the key properties of bis(formyloxymethyl) 2-hydroxybutanedioate?
bis(formyloxymethyl) 2-hydroxybutanedioate has a molecular weight of 250.16 g/mol, XLogP of -1.92, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(formyloxymethyl) 2-hydroxybutanedioate is sourced from PubChem (CID 174529204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).