methyl (2S)-2,4,4-trimethylpentanoate

C9H18O2 — CID 87851935

IUPACmethyl (2S)-2,4,4-trimethylpentanoate
SMILESCOC(=O)[C@@H](C)CC(C)(C)C
InChIInChI=1S/C9H18O2/c1-7(8(10)11-5)6-9(2,3)4/h7H,6H2,1-5H3/t7-/m0/s1
InChIKeyHBYRWBOKJQPNPY-ZETCQYMHSA-N
MW158.24 g/mol
LogP2.23
Rot. Bonds2

About methyl (2S)-2,4,4-trimethylpentanoate

methyl (2S)-2,4,4-trimethylpentanoate (PubChem CID 87851935) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is methyl (2S)-2,4,4-trimethylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2,4,4-trimethylpentanoate
PubChem CID87851935
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Namemethyl (2S)-2,4,4-trimethylpentanoate
SMILESCOC(=O)[C@@H](C)CC(C)(C)C
InChIInChI=1S/C9H18O2/c1-7(8(10)11-5)6-9(2,3)4/h7H,6H2,1-5H3/t7-/m0/s1
InChIKeyHBYRWBOKJQPNPY-ZETCQYMHSA-N
XLogP2.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl (2S)-2,4,4-trimethylpentanoate 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 4-methoxy-2,4-dimethylpentanoate
CID 22982800
methyl 4,4-dimethyl-2-(methylamino)pentanoate
CID 62949491
tert-butyl 2,4,4-trimethylpentanoate
CID 89244409
methyl (2R)-4,4,4-trichloro-2-methylbutanoate
CID 6932681
methyl 4-[hydroxy(dimethyl)silyl]-2,4-dimethylpentanoate
CID 89164564
methyl (2S)-4-[hydroxy(dimethyl)silyl]-2,4-dimethylpentanoate
CID 87688849
methyl (2R)-2-hydroxy-4,4-dimethylpentanoate
CID 59424547
methyl 2-(hydroxymethyl)-4,4-dimethylpentanoate
CID 86048899
dimethyl 2,2-dimethoxy-4-methylpentanedioate
CID 11379303
4-methylpentan-2-yl 2,4,4-trimethylpentanoate
CID 123586780
methyl 2-methylbutanoate;1,1,1-trifluoroethane
CID 91439197
methyl 2-[2-(dimethylamino)ethylamino]-4,4-dimethylpentanoate
CID 62950242

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2,4,4-trimethylpentanoate?
The IUPAC name of methyl (2S)-2,4,4-trimethylpentanoate (CID 87851935) is methyl (2S)-2,4,4-trimethylpentanoate.
What is the SMILES notation for methyl (2S)-2,4,4-trimethylpentanoate?
The canonical SMILES for methyl (2S)-2,4,4-trimethylpentanoate is COC(=O)[C@@H](C)CC(C)(C)C.
What is the InChIKey of methyl (2S)-2,4,4-trimethylpentanoate?
The InChIKey is HBYRWBOKJQPNPY-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H18O2/c1-7(8(10)11-5)6-9(2,3)4/h7H,6H2,1-5H3/t7-/m0/s1.
What are the key properties of methyl (2S)-2,4,4-trimethylpentanoate?
methyl (2S)-2,4,4-trimethylpentanoate has a molecular weight of 158.24 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2,4,4-trimethylpentanoate is sourced from PubChem (CID 87851935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).