2,2,3,3,4-pentahydroxynonanal

C9H18O6 — CID 141166377

IUPAC2,2,3,3,4-pentahydroxynonanal
SMILESCCCCCC(O)C(O)(O)C(O)(O)C=O
InChIInChI=1S/C9H18O6/c1-2-3-4-5-7(11)9(14,15)8(12,13)6-10/h6-7,11-15H,2-5H2,1H3
InChIKeyQLCGQLNTQVCBCD-UHFFFAOYSA-N
MW222.24 g/mol
LogP-1.51
Rot. Bonds7

About 2,2,3,3,4-pentahydroxynonanal

2,2,3,3,4-pentahydroxynonanal (PubChem CID 141166377) has the molecular formula C9H18O6 and a molecular weight of 222.24 g/mol. Its IUPAC name is 2,2,3,3,4-pentahydroxynonanal.

Molecular Properties

Compound Name2,2,3,3,4-pentahydroxynonanal
PubChem CID141166377
Molecular FormulaC9H18O6
Molecular Weight222.24 g/mol
Exact Mass222.11
IUPAC Name2,2,3,3,4-pentahydroxynonanal
SMILESCCCCCC(O)C(O)(O)C(O)(O)C=O
InChIInChI=1S/C9H18O6/c1-2-3-4-5-7(11)9(14,15)8(12,13)6-10/h6-7,11-15H,2-5H2,1H3
InChIKeyQLCGQLNTQVCBCD-UHFFFAOYSA-N
XLogP-1.51
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 5-1.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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 2,2,3,3,4-pentahydroxynonanal?
The IUPAC name of 2,2,3,3,4-pentahydroxynonanal (CID 141166377) is 2,2,3,3,4-pentahydroxynonanal.
What is the SMILES notation for 2,2,3,3,4-pentahydroxynonanal?
The canonical SMILES for 2,2,3,3,4-pentahydroxynonanal is CCCCCC(O)C(O)(O)C(O)(O)C=O.
What is the InChIKey of 2,2,3,3,4-pentahydroxynonanal?
The InChIKey is QLCGQLNTQVCBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O6/c1-2-3-4-5-7(11)9(14,15)8(12,13)6-10/h6-7,11-15H,2-5H2,1H3.
What are the key properties of 2,2,3,3,4-pentahydroxynonanal?
2,2,3,3,4-pentahydroxynonanal has a molecular weight of 222.24 g/mol, XLogP of -1.51, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4-pentahydroxynonanal is sourced from PubChem (CID 141166377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).