2-hydroxy-2-methylpentanal

C6H12O2 — CID 21487318

IUPAC2-hydroxy-2-methylpentanal
SMILESCCCC(C)(O)C=O
InChIInChI=1S/C6H12O2/c1-3-4-6(2,8)5-7/h5,8H,3-4H2,1-2H3
InChIKeyIVKMDHMUJIIRQR-UHFFFAOYSA-N
MW116.16 g/mol
LogP0.74
Rot. Bonds3

About 2-hydroxy-2-methylpentanal

2-hydroxy-2-methylpentanal (PubChem CID 21487318) has the molecular formula C6H12O2 and a molecular weight of 116.16 g/mol. Its IUPAC name is 2-hydroxy-2-methylpentanal.

Molecular Properties

Compound Name2-hydroxy-2-methylpentanal
PubChem CID21487318
Molecular FormulaC6H12O2
Molecular Weight116.16 g/mol
Exact Mass116.08
IUPAC Name2-hydroxy-2-methylpentanal
SMILESCCCC(C)(O)C=O
InChIInChI=1S/C6H12O2/c1-3-4-6(2,8)5-7/h5,8H,3-4H2,1-2H3
InChIKeyIVKMDHMUJIIRQR-UHFFFAOYSA-N
XLogP0.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.16
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-methylpentanal?
The IUPAC name of 2-hydroxy-2-methylpentanal (CID 21487318) is 2-hydroxy-2-methylpentanal.
What is the SMILES notation for 2-hydroxy-2-methylpentanal?
The canonical SMILES for 2-hydroxy-2-methylpentanal is CCCC(C)(O)C=O.
What is the InChIKey of 2-hydroxy-2-methylpentanal?
The InChIKey is IVKMDHMUJIIRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2/c1-3-4-6(2,8)5-7/h5,8H,3-4H2,1-2H3.
What are the key properties of 2-hydroxy-2-methylpentanal?
2-hydroxy-2-methylpentanal has a molecular weight of 116.16 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-methylpentanal is sourced from PubChem (CID 21487318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).