2-hydroxy-2-methylpentanedial

C6H10O3 — CID 54303135

IUPAC2-hydroxy-2-methylpentanedial
SMILESCC(O)(C=O)CCC=O
InChIInChI=1S/C6H10O3/c1-6(9,5-8)3-2-4-7/h4-5,9H,2-3H2,1H3
InChIKeyGJRXTTOBZNGRLH-UHFFFAOYSA-N
MW130.14 g/mol
LogP-0.08
Rot. Bonds4

About 2-hydroxy-2-methylpentanedial

2-hydroxy-2-methylpentanedial (PubChem CID 54303135) has the molecular formula C6H10O3 and a molecular weight of 130.14 g/mol. Its IUPAC name is 2-hydroxy-2-methylpentanedial.

Molecular Properties

Compound Name2-hydroxy-2-methylpentanedial
PubChem CID54303135
Molecular FormulaC6H10O3
Molecular Weight130.14 g/mol
Exact Mass130.06
IUPAC Name2-hydroxy-2-methylpentanedial
SMILESCC(O)(C=O)CCC=O
InChIInChI=1S/C6H10O3/c1-6(9,5-8)3-2-4-7/h4-5,9H,2-3H2,1H3
InChIKeyGJRXTTOBZNGRLH-UHFFFAOYSA-N
XLogP-0.08
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.14
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-hydroxy-2-methylpentanedial?
The IUPAC name of 2-hydroxy-2-methylpentanedial (CID 54303135) is 2-hydroxy-2-methylpentanedial.
What is the SMILES notation for 2-hydroxy-2-methylpentanedial?
The canonical SMILES for 2-hydroxy-2-methylpentanedial is CC(O)(C=O)CCC=O.
What is the InChIKey of 2-hydroxy-2-methylpentanedial?
The InChIKey is GJRXTTOBZNGRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3/c1-6(9,5-8)3-2-4-7/h4-5,9H,2-3H2,1H3.
What are the key properties of 2-hydroxy-2-methylpentanedial?
2-hydroxy-2-methylpentanedial has a molecular weight of 130.14 g/mol, XLogP of -0.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-methylpentanedial is sourced from PubChem (CID 54303135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).