methyl (2S)-2,6-dimethylheptanoate

C10H20O2 — CID 54536148

IUPACmethyl (2S)-2,6-dimethylheptanoate
SMILESCOC(=O)[C@@H](C)CCCC(C)C
InChIInChI=1S/C10H20O2/c1-8(2)6-5-7-9(3)10(11)12-4/h8-9H,5-7H2,1-4H3/t9-/m0/s1
InChIKeyYZXFZYNUDQFVIU-VIFPVBQESA-N
MW172.27 g/mol
LogP2.62
Rot. Bonds5

About methyl (2S)-2,6-dimethylheptanoate

methyl (2S)-2,6-dimethylheptanoate (PubChem CID 54536148) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is methyl (2S)-2,6-dimethylheptanoate.

Molecular Properties

Compound Namemethyl (2S)-2,6-dimethylheptanoate
PubChem CID54536148
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Namemethyl (2S)-2,6-dimethylheptanoate
SMILESCOC(=O)[C@@H](C)CCCC(C)C
InChIInChI=1S/C10H20O2/c1-8(2)6-5-7-9(3)10(11)12-4/h8-9H,5-7H2,1-4H3/t9-/m0/s1
InChIKeyYZXFZYNUDQFVIU-VIFPVBQESA-N
XLogP2.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl (2S)-2,13-dimethyltetradecanoate
CID 169492700
methyl (2S)-5-amino-2-methylpentanoate
CID 88555940
methyl 2,6,10-trimethyltridecanoate
CID 560276
methyl (2R)-2-methyltetradecanoate
CID 163045577
methyl (2R)-2-methylnonanoate
CID 12525305
methyl 6-methyl-2-(3-methylbutyl)heptanoate
CID 134250687
methyl (2S)-2-methylnonanoate
CID 12525304
methyl 2-methyl-3-[methyl(4-methylpentyl)amino]propanoate
CID 83160882
methyl 2-methyl-3-(5-methylhexylamino)propanoate
CID 115325726
dimethyl 2-methylnonanedioate
CID 560319
19-methoxy-18-methyl-19-oxononadecanoic acid
CID 89462442
methyl 5-ethoxy-2-methylpentanoate
CID 123669552

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2,6-dimethylheptanoate?
The IUPAC name of methyl (2S)-2,6-dimethylheptanoate (CID 54536148) is methyl (2S)-2,6-dimethylheptanoate.
What is the SMILES notation for methyl (2S)-2,6-dimethylheptanoate?
The canonical SMILES for methyl (2S)-2,6-dimethylheptanoate is COC(=O)[C@@H](C)CCCC(C)C.
What is the InChIKey of methyl (2S)-2,6-dimethylheptanoate?
The InChIKey is YZXFZYNUDQFVIU-VIFPVBQESA-N. The full InChI is InChI=1S/C10H20O2/c1-8(2)6-5-7-9(3)10(11)12-4/h8-9H,5-7H2,1-4H3/t9-/m0/s1.
What are the key properties of methyl (2S)-2,6-dimethylheptanoate?
methyl (2S)-2,6-dimethylheptanoate has a molecular weight of 172.27 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2,6-dimethylheptanoate is sourced from PubChem (CID 54536148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).