(2S,3S)-2-butyl-3-hydroxyheptanal

C11H22O2 — CID 139263531

IUPAC(2S,3S)-2-butyl-3-hydroxyheptanal
SMILESCCCC[C@H](O)[C@@H](C=O)CCCC
InChIInChI=1S/C11H22O2/c1-3-5-7-10(9-12)11(13)8-6-4-2/h9-11,13H,3-8H2,1-2H3/t10-,11+/m1/s1
InChIKeyREISIUKTSSFMCF-MNOVXSKESA-N
MW186.29 g/mol
LogP2.54
Rot. Bonds8

About (2S,3S)-2-butyl-3-hydroxyheptanal

(2S,3S)-2-butyl-3-hydroxyheptanal (PubChem CID 139263531) has the molecular formula C11H22O2 and a molecular weight of 186.29 g/mol. Its IUPAC name is (2S,3S)-2-butyl-3-hydroxyheptanal.

Molecular Properties

Compound Name(2S,3S)-2-butyl-3-hydroxyheptanal
PubChem CID139263531
Molecular FormulaC11H22O2
Molecular Weight186.29 g/mol
Exact Mass186.16
IUPAC Name(2S,3S)-2-butyl-3-hydroxyheptanal
SMILESCCCC[C@H](O)[C@@H](C=O)CCCC
InChIInChI=1S/C11H22O2/c1-3-5-7-10(9-12)11(13)8-6-4-2/h9-11,13H,3-8H2,1-2H3/t10-,11+/m1/s1
InChIKeyREISIUKTSSFMCF-MNOVXSKESA-N
XLogP2.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.29
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,3S)-2-butyl-3-hydroxyheptanal 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)-2-butyl-3-hydroxyheptanal?
The IUPAC name of (2S,3S)-2-butyl-3-hydroxyheptanal (CID 139263531) is (2S,3S)-2-butyl-3-hydroxyheptanal.
What is the SMILES notation for (2S,3S)-2-butyl-3-hydroxyheptanal?
The canonical SMILES for (2S,3S)-2-butyl-3-hydroxyheptanal is CCCC[C@H](O)[C@@H](C=O)CCCC.
What is the InChIKey of (2S,3S)-2-butyl-3-hydroxyheptanal?
The InChIKey is REISIUKTSSFMCF-MNOVXSKESA-N. The full InChI is InChI=1S/C11H22O2/c1-3-5-7-10(9-12)11(13)8-6-4-2/h9-11,13H,3-8H2,1-2H3/t10-,11+/m1/s1.
What are the key properties of (2S,3S)-2-butyl-3-hydroxyheptanal?
(2S,3S)-2-butyl-3-hydroxyheptanal has a molecular weight of 186.29 g/mol, XLogP of 2.54, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-butyl-3-hydroxyheptanal is sourced from PubChem (CID 139263531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).