methyl (5S,6R)-5,6-dimethyloctanoate

C11H22O2 — CID 59216932

IUPACmethyl (5S,6R)-5,6-dimethyloctanoate
SMILESCC[C@@H](C)[C@@H](C)CCCC(=O)OC
InChIInChI=1S/C11H22O2/c1-5-9(2)10(3)7-6-8-11(12)13-4/h9-10H,5-8H2,1-4H3/t9-,10+/m1/s1
InChIKeyINGCKVNULNAPPP-ZJUUUORDSA-N
MW186.29 g/mol
LogP3.01
Rot. Bonds6

About methyl (5S,6R)-5,6-dimethyloctanoate

methyl (5S,6R)-5,6-dimethyloctanoate (PubChem CID 59216932) has the molecular formula C11H22O2 and a molecular weight of 186.29 g/mol. Its IUPAC name is methyl (5S,6R)-5,6-dimethyloctanoate.

Molecular Properties

Compound Namemethyl (5S,6R)-5,6-dimethyloctanoate
PubChem CID59216932
Molecular FormulaC11H22O2
Molecular Weight186.29 g/mol
Exact Mass186.16
IUPAC Namemethyl (5S,6R)-5,6-dimethyloctanoate
SMILESCC[C@@H](C)[C@@H](C)CCCC(=O)OC
InChIInChI=1S/C11H22O2/c1-5-9(2)10(3)7-6-8-11(12)13-4/h9-10H,5-8H2,1-4H3/t9-,10+/m1/s1
InChIKeyINGCKVNULNAPPP-ZJUUUORDSA-N
XLogP3.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.29
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl (5S,6R)-5,6-dimethyloctanoate 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 5-chloroheptanoate
CID 12772132
methyl 11-methyltridecanoate
CID 14122942
methyl 23-methylpentacosanoate
CID 15047975
methyl (18R)-18-methylicosanoate
CID 102237844
methyl 8-hydroxy-7-methylnonanoate
CID 90765466
methyl 10,15-dimethylheptadecanoate
CID 162457552
methyl 5,7-dihydroxynonanoate
CID 143918618
methyl 10-butan-2-yloctadecanoate
CID 132527304
dimethyl 4-propan-2-yloctanedioate
CID 586181
methyl 3-(3-methylpentan-2-ylamino)propanoate
CID 43139672
methyl 5-acetyldecanoate
CID 101282210
methyl 9,13-dimethylpentadecanoate
CID 162457550

Frequently Asked Questions

What is the IUPAC name of methyl (5S,6R)-5,6-dimethyloctanoate?
The IUPAC name of methyl (5S,6R)-5,6-dimethyloctanoate (CID 59216932) is methyl (5S,6R)-5,6-dimethyloctanoate.
What is the SMILES notation for methyl (5S,6R)-5,6-dimethyloctanoate?
The canonical SMILES for methyl (5S,6R)-5,6-dimethyloctanoate is CC[C@@H](C)[C@@H](C)CCCC(=O)OC.
What is the InChIKey of methyl (5S,6R)-5,6-dimethyloctanoate?
The InChIKey is INGCKVNULNAPPP-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H22O2/c1-5-9(2)10(3)7-6-8-11(12)13-4/h9-10H,5-8H2,1-4H3/t9-,10+/m1/s1.
What are the key properties of methyl (5S,6R)-5,6-dimethyloctanoate?
methyl (5S,6R)-5,6-dimethyloctanoate has a molecular weight of 186.29 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,6R)-5,6-dimethyloctanoate is sourced from PubChem (CID 59216932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).