2-ethyl-4,5-dihydroxy-4-methyl-3-oxohexanal

C9H16O4 — CID 175828344

IUPAC2-ethyl-4,5-dihydroxy-4-methyl-3-oxohexanal
SMILESCCC(C=O)C(=O)C(C)(O)C(C)O
InChIInChI=1S/C9H16O4/c1-4-7(5-10)8(12)9(3,13)6(2)11/h5-7,11,13H,4H2,1-3H3
InChIKeyNMBQGCXAPLFYRV-UHFFFAOYSA-N
MW188.22 g/mol
LogP-0.09
Rot. Bonds5

About 2-ethyl-4,5-dihydroxy-4-methyl-3-oxohexanal

2-ethyl-4,5-dihydroxy-4-methyl-3-oxohexanal (PubChem CID 175828344) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 2-ethyl-4,5-dihydroxy-4-methyl-3-oxohexanal.

Molecular Properties

Compound Name2-ethyl-4,5-dihydroxy-4-methyl-3-oxohexanal
PubChem CID175828344
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name2-ethyl-4,5-dihydroxy-4-methyl-3-oxohexanal
SMILESCCC(C=O)C(=O)C(C)(O)C(C)O
InChIInChI=1S/C9H16O4/c1-4-7(5-10)8(12)9(3,13)6(2)11/h5-7,11,13H,4H2,1-3H3
InChIKeyNMBQGCXAPLFYRV-UHFFFAOYSA-N
XLogP-0.09
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4,5-dihydroxy-4-methyl-3-oxohexanal?
The IUPAC name of 2-ethyl-4,5-dihydroxy-4-methyl-3-oxohexanal (CID 175828344) is 2-ethyl-4,5-dihydroxy-4-methyl-3-oxohexanal.
What is the SMILES notation for 2-ethyl-4,5-dihydroxy-4-methyl-3-oxohexanal?
The canonical SMILES for 2-ethyl-4,5-dihydroxy-4-methyl-3-oxohexanal is CCC(C=O)C(=O)C(C)(O)C(C)O.
What is the InChIKey of 2-ethyl-4,5-dihydroxy-4-methyl-3-oxohexanal?
The InChIKey is NMBQGCXAPLFYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-4-7(5-10)8(12)9(3,13)6(2)11/h5-7,11,13H,4H2,1-3H3.
What are the key properties of 2-ethyl-4,5-dihydroxy-4-methyl-3-oxohexanal?
2-ethyl-4,5-dihydroxy-4-methyl-3-oxohexanal has a molecular weight of 188.22 g/mol, XLogP of -0.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4,5-dihydroxy-4-methyl-3-oxohexanal is sourced from PubChem (CID 175828344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).