methyl (4R,6S,8S)-4,6,8-trimethyl-9-oxodecanoate

C14H26O3 — CID 11230254

IUPACmethyl (4R,6S,8S)-4,6,8-trimethyl-9-oxodecanoate
SMILESCOC(=O)CC[C@@H](C)C[C@H](C)C[C@H](C)C(C)=O
InChIInChI=1S/C14H26O3/c1-10(6-7-14(16)17-5)8-11(2)9-12(3)13(4)15/h10-12H,6-9H2,1-5H3/t10-,11+,12+/m1/s1
InChIKeyXHMLTIOQTGYDAX-WOPDTQHZSA-N
MW242.36 g/mol
LogP3.22
Rot. Bonds8

About methyl (4R,6S,8S)-4,6,8-trimethyl-9-oxodecanoate

methyl (4R,6S,8S)-4,6,8-trimethyl-9-oxodecanoate (PubChem CID 11230254) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is methyl (4R,6S,8S)-4,6,8-trimethyl-9-oxodecanoate.

Molecular Properties

Compound Namemethyl (4R,6S,8S)-4,6,8-trimethyl-9-oxodecanoate
PubChem CID11230254
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Namemethyl (4R,6S,8S)-4,6,8-trimethyl-9-oxodecanoate
SMILESCOC(=O)CC[C@@H](C)C[C@H](C)C[C@H](C)C(C)=O
InChIInChI=1S/C14H26O3/c1-10(6-7-14(16)17-5)8-11(2)9-12(3)13(4)15/h10-12H,6-9H2,1-5H3/t10-,11+,12+/m1/s1
InChIKeyXHMLTIOQTGYDAX-WOPDTQHZSA-N
XLogP3.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (4R,6S,8S)-4,6,8-trimethyl-9-oxodecanoate 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 methyl (4R,6S,8S)-4,6,8-trimethyl-9-oxodecanoate?
The IUPAC name of methyl (4R,6S,8S)-4,6,8-trimethyl-9-oxodecanoate (CID 11230254) is methyl (4R,6S,8S)-4,6,8-trimethyl-9-oxodecanoate.
What is the SMILES notation for methyl (4R,6S,8S)-4,6,8-trimethyl-9-oxodecanoate?
The canonical SMILES for methyl (4R,6S,8S)-4,6,8-trimethyl-9-oxodecanoate is COC(=O)CC[C@@H](C)C[C@H](C)C[C@H](C)C(C)=O.
What is the InChIKey of methyl (4R,6S,8S)-4,6,8-trimethyl-9-oxodecanoate?
The InChIKey is XHMLTIOQTGYDAX-WOPDTQHZSA-N. The full InChI is InChI=1S/C14H26O3/c1-10(6-7-14(16)17-5)8-11(2)9-12(3)13(4)15/h10-12H,6-9H2,1-5H3/t10-,11+,12+/m1/s1.
What are the key properties of methyl (4R,6S,8S)-4,6,8-trimethyl-9-oxodecanoate?
methyl (4R,6S,8S)-4,6,8-trimethyl-9-oxodecanoate has a molecular weight of 242.36 g/mol, XLogP of 3.22, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,6S,8S)-4,6,8-trimethyl-9-oxodecanoate is sourced from PubChem (CID 11230254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).