5-hydroxy-4,4-bis(hydroxymethyl)-2-methylidenepentanoic acid;oxolane-2,5-dione

C12H18O8 — CID 174690364

IUPAC5-hydroxy-4,4-bis(hydroxymethyl)-2-methylidenepentanoic acid;oxolane-2,5-dione
SMILESC=C(CC(CO)(CO)CO)C(=O)O.O=C1CCC(=O)O1
InChIInChI=1S/C8H14O5.C4H4O3/c1-6(7(12)13)2-8(3-9,4-10)5-11;5-3-1-2-4(6)7-3/h9-11H,1-5H2,(H,12,13);1-2H2
InChIKeyAFIJCTNZPMXHTL-UHFFFAOYSA-N
MW290.27 g/mol
LogP-1.17
Rot. Bonds6

About 5-hydroxy-4,4-bis(hydroxymethyl)-2-methylidenepentanoic acid;oxolane-2,5-dione

5-hydroxy-4,4-bis(hydroxymethyl)-2-methylidenepentanoic acid;oxolane-2,5-dione (PubChem CID 174690364) has the molecular formula C12H18O8 and a molecular weight of 290.27 g/mol. Its IUPAC name is 5-hydroxy-4,4-bis(hydroxymethyl)-2-methylidenepentanoic acid;oxolane-2,5-dione.

Molecular Properties

Compound Name5-hydroxy-4,4-bis(hydroxymethyl)-2-methylidenepentanoic acid;oxolane-2,5-dione
PubChem CID174690364
Molecular FormulaC12H18O8
Molecular Weight290.27 g/mol
Exact Mass290.10
IUPAC Name5-hydroxy-4,4-bis(hydroxymethyl)-2-methylidenepentanoic acid;oxolane-2,5-dione
SMILESC=C(CC(CO)(CO)CO)C(=O)O.O=C1CCC(=O)O1
InChIInChI=1S/C8H14O5.C4H4O3/c1-6(7(12)13)2-8(3-9,4-10)5-11;5-3-1-2-4(6)7-3/h9-11H,1-5H2,(H,12,13);1-2H2
InChIKeyAFIJCTNZPMXHTL-UHFFFAOYSA-N
XLogP-1.17
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 5-1.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 5-hydroxy-4,4-bis(hydroxymethyl)-2-methylidenepentanoic acid;oxolane-2,5-dione?
The IUPAC name of 5-hydroxy-4,4-bis(hydroxymethyl)-2-methylidenepentanoic acid;oxolane-2,5-dione (CID 174690364) is 5-hydroxy-4,4-bis(hydroxymethyl)-2-methylidenepentanoic acid;oxolane-2,5-dione.
What is the SMILES notation for 5-hydroxy-4,4-bis(hydroxymethyl)-2-methylidenepentanoic acid;oxolane-2,5-dione?
The canonical SMILES for 5-hydroxy-4,4-bis(hydroxymethyl)-2-methylidenepentanoic acid;oxolane-2,5-dione is C=C(CC(CO)(CO)CO)C(=O)O.O=C1CCC(=O)O1.
What is the InChIKey of 5-hydroxy-4,4-bis(hydroxymethyl)-2-methylidenepentanoic acid;oxolane-2,5-dione?
The InChIKey is AFIJCTNZPMXHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O5.C4H4O3/c1-6(7(12)13)2-8(3-9,4-10)5-11;5-3-1-2-4(6)7-3/h9-11H,1-5H2,(H,12,13);1-2H2.
What are the key properties of 5-hydroxy-4,4-bis(hydroxymethyl)-2-methylidenepentanoic acid;oxolane-2,5-dione?
5-hydroxy-4,4-bis(hydroxymethyl)-2-methylidenepentanoic acid;oxolane-2,5-dione has a molecular weight of 290.27 g/mol, XLogP of -1.17, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4,4-bis(hydroxymethyl)-2-methylidenepentanoic acid;oxolane-2,5-dione is sourced from PubChem (CID 174690364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).