(2S,3S)-3-hydroxy-2,4-dimethylpentanal

C7H14O2 — CID 11389404

IUPAC(2S,3S)-3-hydroxy-2,4-dimethylpentanal
SMILESCC(C)[C@H](O)[C@H](C)C=O
InChIInChI=1S/C7H14O2/c1-5(2)7(9)6(3)4-8/h4-7,9H,1-3H3/t6-,7+/m1/s1
InChIKeyQCIZYYYFUPFZGO-RQJHMYQMSA-N
MW130.19 g/mol
LogP0.84
Rot. Bonds3

About (2S,3S)-3-hydroxy-2,4-dimethylpentanal

(2S,3S)-3-hydroxy-2,4-dimethylpentanal (PubChem CID 11389404) has the molecular formula C7H14O2 and a molecular weight of 130.19 g/mol. Its IUPAC name is (2S,3S)-3-hydroxy-2,4-dimethylpentanal.

Molecular Properties

Compound Name(2S,3S)-3-hydroxy-2,4-dimethylpentanal
PubChem CID11389404
Molecular FormulaC7H14O2
Molecular Weight130.19 g/mol
Exact Mass130.10
IUPAC Name(2S,3S)-3-hydroxy-2,4-dimethylpentanal
SMILESCC(C)[C@H](O)[C@H](C)C=O
InChIInChI=1S/C7H14O2/c1-5(2)7(9)6(3)4-8/h4-7,9H,1-3H3/t6-,7+/m1/s1
InChIKeyQCIZYYYFUPFZGO-RQJHMYQMSA-N
XLogP0.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.19
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,3S)-3-hydroxy-2,4-dimethylpentanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-hydroxy-2,4-dimethylpentanal?
The IUPAC name of (2S,3S)-3-hydroxy-2,4-dimethylpentanal (CID 11389404) is (2S,3S)-3-hydroxy-2,4-dimethylpentanal.
What is the SMILES notation for (2S,3S)-3-hydroxy-2,4-dimethylpentanal?
The canonical SMILES for (2S,3S)-3-hydroxy-2,4-dimethylpentanal is CC(C)[C@H](O)[C@H](C)C=O.
What is the InChIKey of (2S,3S)-3-hydroxy-2,4-dimethylpentanal?
The InChIKey is QCIZYYYFUPFZGO-RQJHMYQMSA-N. The full InChI is InChI=1S/C7H14O2/c1-5(2)7(9)6(3)4-8/h4-7,9H,1-3H3/t6-,7+/m1/s1.
What are the key properties of (2S,3S)-3-hydroxy-2,4-dimethylpentanal?
(2S,3S)-3-hydroxy-2,4-dimethylpentanal has a molecular weight of 130.19 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-hydroxy-2,4-dimethylpentanal is sourced from PubChem (CID 11389404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).