methyl 2,3,4-trimethyl-5-oxopentanoate

C9H16O3 — CID 20645031

IUPACmethyl 2,3,4-trimethyl-5-oxopentanoate
SMILESCOC(=O)C(C)C(C)C(C)C=O
InChIInChI=1S/C9H16O3/c1-6(5-10)7(2)8(3)9(11)12-4/h5-8H,1-4H3
InChIKeyMKNFIHKKCJAIBG-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.27
Rot. Bonds4

About methyl 2,3,4-trimethyl-5-oxopentanoate

methyl 2,3,4-trimethyl-5-oxopentanoate (PubChem CID 20645031) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is methyl 2,3,4-trimethyl-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 2,3,4-trimethyl-5-oxopentanoate
PubChem CID20645031
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Namemethyl 2,3,4-trimethyl-5-oxopentanoate
SMILESCOC(=O)C(C)C(C)C(C)C=O
InChIInChI=1S/C9H16O3/c1-6(5-10)7(2)8(3)9(11)12-4/h5-8H,1-4H3
InChIKeyMKNFIHKKCJAIBG-UHFFFAOYSA-N
XLogP1.27
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2,3,4-trimethyl-5-oxopentanoate 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

methyl 3-formyl-2-methyl-4-oxopentanoate
CID 54105302
methyl (2S,3R)-2,3-dimethylpent-4-enoate
CID 13148875
methyl (2S,3S)-3-amino-2-methylbutanoate
CID 55285448
methyl 2-aminopropanoate
CID 159707893
(2S,3S)-4-methoxy-2,3-dimethyl-4-oxobutanoic acid
CID 92983233
tetramethyl 2-methylpropane-1,1,3,3-tetracarboxylate
CID 2192496
methyl 3-hydroxy-2-methylpent-4-enoate
CID 15936058
methyl (2S,3R)-4-chloro-2,3-dimethyl-4-oxobutanoate
CID 131844171
methyl 2,3-dimethylbutanoate;methyl 2,2-dimethylpropanoate
CID 54322958
2-hydroxy-4-methoxy-3-methyl-4-oxobutanoic acid
CID 66039301
methyl 2-methyl-3-trimethylstannylbutanoate
CID 13445997
methyl (2R)-2-formamidopropanoate
CID 11651157

Frequently Asked Questions

What is the IUPAC name of methyl 2,3,4-trimethyl-5-oxopentanoate?
The IUPAC name of methyl 2,3,4-trimethyl-5-oxopentanoate (CID 20645031) is methyl 2,3,4-trimethyl-5-oxopentanoate.
What is the SMILES notation for methyl 2,3,4-trimethyl-5-oxopentanoate?
The canonical SMILES for methyl 2,3,4-trimethyl-5-oxopentanoate is COC(=O)C(C)C(C)C(C)C=O.
What is the InChIKey of methyl 2,3,4-trimethyl-5-oxopentanoate?
The InChIKey is MKNFIHKKCJAIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-6(5-10)7(2)8(3)9(11)12-4/h5-8H,1-4H3.
What are the key properties of methyl 2,3,4-trimethyl-5-oxopentanoate?
methyl 2,3,4-trimethyl-5-oxopentanoate has a molecular weight of 172.22 g/mol, XLogP of 1.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3,4-trimethyl-5-oxopentanoate is sourced from PubChem (CID 20645031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).