[(3S)-2-methylpentan-3-yl] (3R)-3-methyl-6-oxohexanoate

C13H24O3 — CID 46196853

IUPAC[(3S)-2-methylpentan-3-yl] (3R)-3-methyl-6-oxohexanoate
SMILESCC[C@H](OC(=O)C[C@H](C)CCC=O)C(C)C
InChIInChI=1S/C13H24O3/c1-5-12(10(2)3)16-13(15)9-11(4)7-6-8-14/h8,10-12H,5-7,9H2,1-4H3/t11-,12+/m1/s1
InChIKeyCFCCRPLDGZAJOS-NEPJUHHUSA-N
MW228.33 g/mol
LogP2.97
Rot. Bonds8

About [(3S)-2-methylpentan-3-yl] (3R)-3-methyl-6-oxohexanoate

[(3S)-2-methylpentan-3-yl] (3R)-3-methyl-6-oxohexanoate (PubChem CID 46196853) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is [(3S)-2-methylpentan-3-yl] (3R)-3-methyl-6-oxohexanoate.

Molecular Properties

Compound Name[(3S)-2-methylpentan-3-yl] (3R)-3-methyl-6-oxohexanoate
PubChem CID46196853
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name[(3S)-2-methylpentan-3-yl] (3R)-3-methyl-6-oxohexanoate
SMILESCC[C@H](OC(=O)C[C@H](C)CCC=O)C(C)C
InChIInChI=1S/C13H24O3/c1-5-12(10(2)3)16-13(15)9-11(4)7-6-8-14/h8,10-12H,5-7,9H2,1-4H3/t11-,12+/m1/s1
InChIKeyCFCCRPLDGZAJOS-NEPJUHHUSA-N
XLogP2.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3S)-2-methylpentan-3-yl] (3R)-3-methyl-6-oxohexanoate 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

Isoamyl hexanoate
CID 16617
Hexanoic acid, 2-methylbutyl ester
CID 102855
Ethyl 2-ethylhexanoate
CID 102916
Propan-2-yl 2-ethylhexanoate
CID 106701
Ethyl 5-methylhexanoate
CID 234290
Hexanoic acid, 2-ethylhexyl ester
CID 85994
Hexanoic acid, 4-methyl-, ethyl ester
CID 102647
Hexanoic acid, 2-ethyl-, butyl ester
CID 109380
Hexanoic acid, 2-ethyl-, C12-15-alkyl esters
CID 222339
Octyldodecyl Ethylhexanoate
CID 87250660
Methyl 4-methylhexanoate
CID 519893
Hexanoic acid, 2-ethyl-, 2-methylpropyl ester
CID 110999

Frequently Asked Questions

What is the IUPAC name of [(3S)-2-methylpentan-3-yl] (3R)-3-methyl-6-oxohexanoate?
The IUPAC name of [(3S)-2-methylpentan-3-yl] (3R)-3-methyl-6-oxohexanoate (CID 46196853) is [(3S)-2-methylpentan-3-yl] (3R)-3-methyl-6-oxohexanoate.
What is the SMILES notation for [(3S)-2-methylpentan-3-yl] (3R)-3-methyl-6-oxohexanoate?
The canonical SMILES for [(3S)-2-methylpentan-3-yl] (3R)-3-methyl-6-oxohexanoate is CC[C@H](OC(=O)C[C@H](C)CCC=O)C(C)C.
What is the InChIKey of [(3S)-2-methylpentan-3-yl] (3R)-3-methyl-6-oxohexanoate?
The InChIKey is CFCCRPLDGZAJOS-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H24O3/c1-5-12(10(2)3)16-13(15)9-11(4)7-6-8-14/h8,10-12H,5-7,9H2,1-4H3/t11-,12+/m1/s1.
What are the key properties of [(3S)-2-methylpentan-3-yl] (3R)-3-methyl-6-oxohexanoate?
[(3S)-2-methylpentan-3-yl] (3R)-3-methyl-6-oxohexanoate has a molecular weight of 228.33 g/mol, XLogP of 2.97, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-methylpentan-3-yl] (3R)-3-methyl-6-oxohexanoate is sourced from PubChem (CID 46196853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).