methyl (3R)-5-methyl-4-methylidene-3-(2-methylsulfanylethyl)hexanoate

C12H22O2S — CID 58226656

IUPACmethyl (3R)-5-methyl-4-methylidene-3-(2-methylsulfanylethyl)hexanoate
SMILESC=C(C(C)C)[C@@H](CCSC)CC(=O)OC
InChIInChI=1S/C12H22O2S/c1-9(2)10(3)11(6-7-15-5)8-12(13)14-4/h9,11H,3,6-8H2,1-2,4-5H3/t11-/m0/s1
InChIKeyRVBFALIFWLHKHN-NSHDSACASA-N
MW230.37 g/mol
LogP3.13
Rot. Bonds7

About methyl (3R)-5-methyl-4-methylidene-3-(2-methylsulfanylethyl)hexanoate

methyl (3R)-5-methyl-4-methylidene-3-(2-methylsulfanylethyl)hexanoate (PubChem CID 58226656) has the molecular formula C12H22O2S and a molecular weight of 230.37 g/mol. Its IUPAC name is methyl (3R)-5-methyl-4-methylidene-3-(2-methylsulfanylethyl)hexanoate.

Molecular Properties

Compound Namemethyl (3R)-5-methyl-4-methylidene-3-(2-methylsulfanylethyl)hexanoate
PubChem CID58226656
Molecular FormulaC12H22O2S
Molecular Weight230.37 g/mol
Exact Mass230.13
IUPAC Namemethyl (3R)-5-methyl-4-methylidene-3-(2-methylsulfanylethyl)hexanoate
SMILESC=C(C(C)C)[C@@H](CCSC)CC(=O)OC
InChIInChI=1S/C12H22O2S/c1-9(2)10(3)11(6-7-15-5)8-12(13)14-4/h9,11H,3,6-8H2,1-2,4-5H3/t11-/m0/s1
InChIKeyRVBFALIFWLHKHN-NSHDSACASA-N
XLogP3.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.37
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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methyl (3S)-5-methyl-4-methylidene-3-(2-methylsulfanylethyl)hexanoate
CID 58226564
Methyl 5-methyl-4-methylidene-3-(2-methylsulfanylethyl)hexanoate
CID 58226596
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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-5-methyl-4-methylidene-3-(2-methylsulfanylethyl)hexanoate?
The IUPAC name of methyl (3R)-5-methyl-4-methylidene-3-(2-methylsulfanylethyl)hexanoate (CID 58226656) is methyl (3R)-5-methyl-4-methylidene-3-(2-methylsulfanylethyl)hexanoate.
What is the SMILES notation for methyl (3R)-5-methyl-4-methylidene-3-(2-methylsulfanylethyl)hexanoate?
The canonical SMILES for methyl (3R)-5-methyl-4-methylidene-3-(2-methylsulfanylethyl)hexanoate is C=C(C(C)C)[C@@H](CCSC)CC(=O)OC.
What is the InChIKey of methyl (3R)-5-methyl-4-methylidene-3-(2-methylsulfanylethyl)hexanoate?
The InChIKey is RVBFALIFWLHKHN-NSHDSACASA-N. The full InChI is InChI=1S/C12H22O2S/c1-9(2)10(3)11(6-7-15-5)8-12(13)14-4/h9,11H,3,6-8H2,1-2,4-5H3/t11-/m0/s1.
What are the key properties of methyl (3R)-5-methyl-4-methylidene-3-(2-methylsulfanylethyl)hexanoate?
methyl (3R)-5-methyl-4-methylidene-3-(2-methylsulfanylethyl)hexanoate has a molecular weight of 230.37 g/mol, XLogP of 3.13, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-5-methyl-4-methylidene-3-(2-methylsulfanylethyl)hexanoate is sourced from PubChem (CID 58226656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).