2,4,5,6-tetrahydroxy-3-methylhexanal

C7H14O5 — CID 22611011

IUPAC2,4,5,6-tetrahydroxy-3-methylhexanal
SMILESCC(C(O)C=O)C(O)C(O)CO
InChIInChI=1S/C7H14O5/c1-4(5(10)2-8)7(12)6(11)3-9/h2,4-7,9-12H,3H2,1H3
InChIKeyAPCPFJYJRKNJSR-UHFFFAOYSA-N
MW178.18 g/mol
LogP-2.10
Rot. Bonds5

About 2,4,5,6-tetrahydroxy-3-methylhexanal

2,4,5,6-tetrahydroxy-3-methylhexanal (PubChem CID 22611011) has the molecular formula C7H14O5 and a molecular weight of 178.18 g/mol. Its IUPAC name is 2,4,5,6-tetrahydroxy-3-methylhexanal.

Molecular Properties

Compound Name2,4,5,6-tetrahydroxy-3-methylhexanal
PubChem CID22611011
Molecular FormulaC7H14O5
Molecular Weight178.18 g/mol
Exact Mass178.08
IUPAC Name2,4,5,6-tetrahydroxy-3-methylhexanal
SMILESCC(C(O)C=O)C(O)C(O)CO
InChIInChI=1S/C7H14O5/c1-4(5(10)2-8)7(12)6(11)3-9/h2,4-7,9-12H,3H2,1H3
InChIKeyAPCPFJYJRKNJSR-UHFFFAOYSA-N
XLogP-2.10
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.18
LogP ≤ 5-2.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4,5,6-tetrahydroxy-3-methylhexanal?
The IUPAC name of 2,4,5,6-tetrahydroxy-3-methylhexanal (CID 22611011) is 2,4,5,6-tetrahydroxy-3-methylhexanal.
What is the SMILES notation for 2,4,5,6-tetrahydroxy-3-methylhexanal?
The canonical SMILES for 2,4,5,6-tetrahydroxy-3-methylhexanal is CC(C(O)C=O)C(O)C(O)CO.
What is the InChIKey of 2,4,5,6-tetrahydroxy-3-methylhexanal?
The InChIKey is APCPFJYJRKNJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O5/c1-4(5(10)2-8)7(12)6(11)3-9/h2,4-7,9-12H,3H2,1H3.
What are the key properties of 2,4,5,6-tetrahydroxy-3-methylhexanal?
2,4,5,6-tetrahydroxy-3-methylhexanal has a molecular weight of 178.18 g/mol, XLogP of -2.10, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5,6-tetrahydroxy-3-methylhexanal is sourced from PubChem (CID 22611011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).