2,5-dihydroxy-3,4,6-trimethoxyhexanal

C9H18O6 — CID 18533991

IUPAC2,5-dihydroxy-3,4,6-trimethoxyhexanal
SMILESCOCC(O)C(OC)C(OC)C(O)C=O
InChIInChI=1S/C9H18O6/c1-13-5-7(12)9(15-3)8(14-2)6(11)4-10/h4,6-9,11-12H,5H2,1-3H3
InChIKeyOHWRFXMAKSGOGG-UHFFFAOYSA-N
MW222.24 g/mol
LogP-1.42
Rot. Bonds8

About 2,5-dihydroxy-3,4,6-trimethoxyhexanal

2,5-dihydroxy-3,4,6-trimethoxyhexanal (PubChem CID 18533991) has the molecular formula C9H18O6 and a molecular weight of 222.24 g/mol. Its IUPAC name is 2,5-dihydroxy-3,4,6-trimethoxyhexanal.

Molecular Properties

Compound Name2,5-dihydroxy-3,4,6-trimethoxyhexanal
PubChem CID18533991
Molecular FormulaC9H18O6
Molecular Weight222.24 g/mol
Exact Mass222.11
IUPAC Name2,5-dihydroxy-3,4,6-trimethoxyhexanal
SMILESCOCC(O)C(OC)C(OC)C(O)C=O
InChIInChI=1S/C9H18O6/c1-13-5-7(12)9(15-3)8(14-2)6(11)4-10/h4,6-9,11-12H,5H2,1-3H3
InChIKeyOHWRFXMAKSGOGG-UHFFFAOYSA-N
XLogP-1.42
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 5-1.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-dihydroxy-3,4,6-trimethoxyhexanal?
The IUPAC name of 2,5-dihydroxy-3,4,6-trimethoxyhexanal (CID 18533991) is 2,5-dihydroxy-3,4,6-trimethoxyhexanal.
What is the SMILES notation for 2,5-dihydroxy-3,4,6-trimethoxyhexanal?
The canonical SMILES for 2,5-dihydroxy-3,4,6-trimethoxyhexanal is COCC(O)C(OC)C(OC)C(O)C=O.
What is the InChIKey of 2,5-dihydroxy-3,4,6-trimethoxyhexanal?
The InChIKey is OHWRFXMAKSGOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O6/c1-13-5-7(12)9(15-3)8(14-2)6(11)4-10/h4,6-9,11-12H,5H2,1-3H3.
What are the key properties of 2,5-dihydroxy-3,4,6-trimethoxyhexanal?
2,5-dihydroxy-3,4,6-trimethoxyhexanal has a molecular weight of 222.24 g/mol, XLogP of -1.42, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydroxy-3,4,6-trimethoxyhexanal is sourced from PubChem (CID 18533991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).