3-(hydroxymethyl)-2,4,6-trimethoxy-5-oxohexanal

C10H18O6 — CID 161481541

IUPAC3-(hydroxymethyl)-2,4,6-trimethoxy-5-oxohexanal
SMILESCOCC(=O)C(OC)C(CO)C(C=O)OC
InChIInChI=1S/C10H18O6/c1-14-6-8(13)10(16-3)7(4-11)9(5-12)15-2/h5,7,9-11H,4,6H2,1-3H3
InChIKeyXSODZZRIQXFZFW-UHFFFAOYSA-N
MW234.25 g/mol
LogP-0.96
Rot. Bonds9

About 3-(hydroxymethyl)-2,4,6-trimethoxy-5-oxohexanal

3-(hydroxymethyl)-2,4,6-trimethoxy-5-oxohexanal (PubChem CID 161481541) has the molecular formula C10H18O6 and a molecular weight of 234.25 g/mol. Its IUPAC name is 3-(hydroxymethyl)-2,4,6-trimethoxy-5-oxohexanal.

Molecular Properties

Compound Name3-(hydroxymethyl)-2,4,6-trimethoxy-5-oxohexanal
PubChem CID161481541
Molecular FormulaC10H18O6
Molecular Weight234.25 g/mol
Exact Mass234.11
IUPAC Name3-(hydroxymethyl)-2,4,6-trimethoxy-5-oxohexanal
SMILESCOCC(=O)C(OC)C(CO)C(C=O)OC
InChIInChI=1S/C10H18O6/c1-14-6-8(13)10(16-3)7(4-11)9(5-12)15-2/h5,7,9-11H,4,6H2,1-3H3
InChIKeyXSODZZRIQXFZFW-UHFFFAOYSA-N
XLogP-0.96
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 5-0.96
H-Bond Donors ≤ 51
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 3-(hydroxymethyl)-2,4,6-trimethoxy-5-oxohexanal?
The IUPAC name of 3-(hydroxymethyl)-2,4,6-trimethoxy-5-oxohexanal (CID 161481541) is 3-(hydroxymethyl)-2,4,6-trimethoxy-5-oxohexanal.
What is the SMILES notation for 3-(hydroxymethyl)-2,4,6-trimethoxy-5-oxohexanal?
The canonical SMILES for 3-(hydroxymethyl)-2,4,6-trimethoxy-5-oxohexanal is COCC(=O)C(OC)C(CO)C(C=O)OC.
What is the InChIKey of 3-(hydroxymethyl)-2,4,6-trimethoxy-5-oxohexanal?
The InChIKey is XSODZZRIQXFZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O6/c1-14-6-8(13)10(16-3)7(4-11)9(5-12)15-2/h5,7,9-11H,4,6H2,1-3H3.
What are the key properties of 3-(hydroxymethyl)-2,4,6-trimethoxy-5-oxohexanal?
3-(hydroxymethyl)-2,4,6-trimethoxy-5-oxohexanal has a molecular weight of 234.25 g/mol, XLogP of -0.96, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-2,4,6-trimethoxy-5-oxohexanal is sourced from PubChem (CID 161481541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).