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

C12H22O2S — CID 58226596

IUPACmethyl 5-methyl-4-methylidene-3-(2-methylsulfanylethyl)hexanoate
SMILESC=C(C(C)C)C(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
InChIKeyRVBFALIFWLHKHN-UHFFFAOYSA-N
MW230.37 g/mol
LogP3.13
Rot. Bonds7

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

methyl 5-methyl-4-methylidene-3-(2-methylsulfanylethyl)hexanoate (PubChem CID 58226596) has the molecular formula C12H22O2S and a molecular weight of 230.37 g/mol. Its IUPAC name is methyl 5-methyl-4-methylidene-3-(2-methylsulfanylethyl)hexanoate.

Molecular Properties

Compound Namemethyl 5-methyl-4-methylidene-3-(2-methylsulfanylethyl)hexanoate
PubChem CID58226596
Molecular FormulaC12H22O2S
Molecular Weight230.37 g/mol
Exact Mass230.13
IUPAC Namemethyl 5-methyl-4-methylidene-3-(2-methylsulfanylethyl)hexanoate
SMILESC=C(C(C)C)C(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
InChIKeyRVBFALIFWLHKHN-UHFFFAOYSA-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'}

Analyze methyl 5-methyl-4-methylidene-3-(2-methylsulfanylethyl)hexanoate 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 (3S)-4-tert-butyl-2,2-dimethyl-3H-thiophene-3-carboxylate
CID 134996213
Methyl 2-(4-tert-butyl-2,3-dihydrothiophen-3-yl)acetate
CID 13351270
methyl (3S)-5-methyl-4-methylidene-3-(2-methylsulfanylethyl)hexanoate
CID 58226564
methyl (3R)-5-methyl-4-methylidene-3-(2-methylsulfanylethyl)hexanoate
CID 58226656
Ethane;2-(trimethyl-lambda4-sulfanyl)ethyl 3-methylidenecyclohexane-1-carboxylate
CID 143171444
Ethyl 4-(2,3-dihydrothiophen-3-yl)butanoate
CID 146611395
Methyl 2-methyl-1-methylsulfanyl-2-prop-1-en-2-ylcyclopropane-1-carboxylate
CID 13349220
Methyl 2-(thian-4-ylmethyl)prop-2-enoate
CID 117266885
Methyl 3-(thiolan-3-yl)but-3-enoate
CID 117268246
Methyl 3-(thian-4-yl)but-3-enoate
CID 117268301
Methyl 3-(thiolan-3-ylmethyl)but-3-enoate
CID 117268357
Methyl 3-(thian-4-ylmethyl)but-3-enoate
CID 117268413

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-4-methylidene-3-(2-methylsulfanylethyl)hexanoate?
The IUPAC name of methyl 5-methyl-4-methylidene-3-(2-methylsulfanylethyl)hexanoate (CID 58226596) is methyl 5-methyl-4-methylidene-3-(2-methylsulfanylethyl)hexanoate.
What is the SMILES notation for methyl 5-methyl-4-methylidene-3-(2-methylsulfanylethyl)hexanoate?
The canonical SMILES for methyl 5-methyl-4-methylidene-3-(2-methylsulfanylethyl)hexanoate is C=C(C(C)C)C(CCSC)CC(=O)OC.
What is the InChIKey of methyl 5-methyl-4-methylidene-3-(2-methylsulfanylethyl)hexanoate?
The InChIKey is RVBFALIFWLHKHN-UHFFFAOYSA-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.
What are the key properties of methyl 5-methyl-4-methylidene-3-(2-methylsulfanylethyl)hexanoate?
methyl 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 5-methyl-4-methylidene-3-(2-methylsulfanylethyl)hexanoate is sourced from PubChem (CID 58226596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).