(3S)-3-methylhexanedial

C7H12O2 — CID 129384452

IUPAC(3S)-3-methylhexanedial
SMILESC[C@H](CC=O)CCC=O
InChIInChI=1S/C7H12O2/c1-7(4-6-9)3-2-5-8/h5-7H,2-4H2,1H3/t7-/m0/s1
InChIKeyREOYKRDMVBXLRN-ZETCQYMHSA-N
MW128.17 g/mol
LogP1.19
Rot. Bonds5

About (3S)-3-methylhexanedial

(3S)-3-methylhexanedial (PubChem CID 129384452) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is (3S)-3-methylhexanedial.

Molecular Properties

Compound Name(3S)-3-methylhexanedial
PubChem CID129384452
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name(3S)-3-methylhexanedial
SMILESC[C@H](CC=O)CCC=O
InChIInChI=1S/C7H12O2/c1-7(4-6-9)3-2-5-8/h5-7H,2-4H2,1H3/t7-/m0/s1
InChIKeyREOYKRDMVBXLRN-ZETCQYMHSA-N
XLogP1.19
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S)-3-methylhexanedial with MolForge

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

Launch Full Analysis

Related Compounds

4,6-dimethylheptanal
CID 57105228
3,7,11-trimethyldodecanal
CID 14420009
2-hydroxypentanedial;3-methylpentanedial
CID 118362127
(4S)-5-hydroxy-4-methylpentanal
CID 172722618
(4R)-5-hydroxy-4-methylpentanal
CID 130949697
3-methylundec-7-enal
CID 54135562
4,7-dimethylnonanal
CID 87290996
7-methoxy-3-methyloctanal
CID 71429921
methane;4-methylpentanal
CID 87157049
4-methylhept-6-ynal
CID 130035295
3-methyl-6-oxohexanoic acid
CID 73196600
(6Z)-3,7-dimethylundeca-6,10-dienal
CID 175255788

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methylhexanedial?
The IUPAC name of (3S)-3-methylhexanedial (CID 129384452) is (3S)-3-methylhexanedial.
What is the SMILES notation for (3S)-3-methylhexanedial?
The canonical SMILES for (3S)-3-methylhexanedial is C[C@H](CC=O)CCC=O.
What is the InChIKey of (3S)-3-methylhexanedial?
The InChIKey is REOYKRDMVBXLRN-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H12O2/c1-7(4-6-9)3-2-5-8/h5-7H,2-4H2,1H3/t7-/m0/s1.
What are the key properties of (3S)-3-methylhexanedial?
(3S)-3-methylhexanedial has a molecular weight of 128.17 g/mol, XLogP of 1.19, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methylhexanedial is sourced from PubChem (CID 129384452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).