5-hydroxy-2-(2-hydroxyethyl)-2,4-dimethyl-3-oxopentanal

C9H16O4 — CID 123824207

IUPAC5-hydroxy-2-(2-hydroxyethyl)-2,4-dimethyl-3-oxopentanal
SMILESCC(CO)C(=O)C(C)(C=O)CCO
InChIInChI=1S/C9H16O4/c1-7(5-11)8(13)9(2,6-12)3-4-10/h6-7,10-11H,3-5H2,1-2H3
InChIKeyJMOMIQKEFPLHQQ-UHFFFAOYSA-N
MW188.22 g/mol
LogP-0.23
Rot. Bonds6

About 5-hydroxy-2-(2-hydroxyethyl)-2,4-dimethyl-3-oxopentanal

5-hydroxy-2-(2-hydroxyethyl)-2,4-dimethyl-3-oxopentanal (PubChem CID 123824207) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 5-hydroxy-2-(2-hydroxyethyl)-2,4-dimethyl-3-oxopentanal.

Molecular Properties

Compound Name5-hydroxy-2-(2-hydroxyethyl)-2,4-dimethyl-3-oxopentanal
PubChem CID123824207
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name5-hydroxy-2-(2-hydroxyethyl)-2,4-dimethyl-3-oxopentanal
SMILESCC(CO)C(=O)C(C)(C=O)CCO
InChIInChI=1S/C9H16O4/c1-7(5-11)8(13)9(2,6-12)3-4-10/h6-7,10-11H,3-5H2,1-2H3
InChIKeyJMOMIQKEFPLHQQ-UHFFFAOYSA-N
XLogP-0.23
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 5-0.23
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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Related Compounds

(4R)-5-hydroxy-2,2,4-trimethyl-3-oxopentanal
CID 118221655
2-(2-hydroxyethyl)-2-methyl-3-oxopent-4-enal
CID 174983406
6-hydroxy-2,4,4-trimethylhexan-3-one
CID 11615211
CID 59070091
CID 59070091
3-methyl-3-(methylamino)butan-1-ol;2-methylpropanal
CID 176694902
5-hydroxy-2,2,4-trimethylpentanal
CID 91088548
(3S)-3,5-dihydroxy-3-methylpentanal
CID 131159898
methyl 2-(acetyloxymethyl)-2-methyl-3-oxopropanoate
CID 57150729
2-methyl-2-(3-methylbutyl)-3-oxoheptanal
CID 141045753
2-ethyl-2,6-dimethylheptanal
CID 57421645
2,2,4,4,6,8-hexamethyl-5-oxononanedial
CID 138722836
2-(2-hydroxyethyl)-3-methyl-2-propan-2-ylbutanoic acid
CID 139601458

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-(2-hydroxyethyl)-2,4-dimethyl-3-oxopentanal?
The IUPAC name of 5-hydroxy-2-(2-hydroxyethyl)-2,4-dimethyl-3-oxopentanal (CID 123824207) is 5-hydroxy-2-(2-hydroxyethyl)-2,4-dimethyl-3-oxopentanal.
What is the SMILES notation for 5-hydroxy-2-(2-hydroxyethyl)-2,4-dimethyl-3-oxopentanal?
The canonical SMILES for 5-hydroxy-2-(2-hydroxyethyl)-2,4-dimethyl-3-oxopentanal is CC(CO)C(=O)C(C)(C=O)CCO.
What is the InChIKey of 5-hydroxy-2-(2-hydroxyethyl)-2,4-dimethyl-3-oxopentanal?
The InChIKey is JMOMIQKEFPLHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-7(5-11)8(13)9(2,6-12)3-4-10/h6-7,10-11H,3-5H2,1-2H3.
What are the key properties of 5-hydroxy-2-(2-hydroxyethyl)-2,4-dimethyl-3-oxopentanal?
5-hydroxy-2-(2-hydroxyethyl)-2,4-dimethyl-3-oxopentanal has a molecular weight of 188.22 g/mol, XLogP of -0.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-(2-hydroxyethyl)-2,4-dimethyl-3-oxopentanal is sourced from PubChem (CID 123824207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).