acetic acid;2,3,4,5,6-pentahydroxyhexanal

C8H16O8 — CID 24748

IUPACacetic acid;2,3,4,5,6-pentahydroxyhexanal
SMILESCC(=O)O.O=CC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C6H12O6.C2H4O2/c7-1-3(9)5(11)6(12)4(10)2-8;1-2(3)4/h1,3-6,8-12H,2H2;1H3,(H,3,4)
InChIKeyVJHCJDRQFCCTHL-UHFFFAOYSA-N
MW240.21 g/mol
LogP-3.29
Rot. Bonds5

About acetic acid;2,3,4,5,6-pentahydroxyhexanal

acetic acid;2,3,4,5,6-pentahydroxyhexanal (PubChem CID 24748) has the molecular formula C8H16O8 and a molecular weight of 240.21 g/mol. Its IUPAC name is acetic acid;2,3,4,5,6-pentahydroxyhexanal.

Molecular Properties

Compound Nameacetic acid;2,3,4,5,6-pentahydroxyhexanal
PubChem CID24748
Molecular FormulaC8H16O8
Molecular Weight240.21 g/mol
Exact Mass240.08
IUPAC Nameacetic acid;2,3,4,5,6-pentahydroxyhexanal
SMILESCC(=O)O.O=CC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C6H12O6.C2H4O2/c7-1-3(9)5(11)6(12)4(10)2-8;1-2(3)4/h1,3-6,8-12H,2H2;1H3,(H,3,4)
InChIKeyVJHCJDRQFCCTHL-UHFFFAOYSA-N
XLogP-3.29
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500240.21
LogP ≤ 5-3.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetic acid;2,3,4,5,6-pentahydroxyhexanal?
The IUPAC name of acetic acid;2,3,4,5,6-pentahydroxyhexanal (CID 24748) is acetic acid;2,3,4,5,6-pentahydroxyhexanal.
What is the SMILES notation for acetic acid;2,3,4,5,6-pentahydroxyhexanal?
The canonical SMILES for acetic acid;2,3,4,5,6-pentahydroxyhexanal is CC(=O)O.O=CC(O)C(O)C(O)C(O)CO.
What is the InChIKey of acetic acid;2,3,4,5,6-pentahydroxyhexanal?
The InChIKey is VJHCJDRQFCCTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O6.C2H4O2/c7-1-3(9)5(11)6(12)4(10)2-8;1-2(3)4/h1,3-6,8-12H,2H2;1H3,(H,3,4).
What are the key properties of acetic acid;2,3,4,5,6-pentahydroxyhexanal?
acetic acid;2,3,4,5,6-pentahydroxyhexanal has a molecular weight of 240.21 g/mol, XLogP of -3.29, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2,3,4,5,6-pentahydroxyhexanal is sourced from PubChem (CID 24748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).