methyl 6-[3-(6-methoxy-4,4-dimethyl-6-oxohexyl)sulfanylpropylsulfanyl]-3,3-dimethylhexanoate

C21H40O4S2 — CID 20633622

IUPACmethyl 6-[3-(6-methoxy-4,4-dimethyl-6-oxohexyl)sulfanylpropylsulfanyl]-3,3-dimethylhexanoate
SMILESCOC(=O)CC(C)(C)CCCSCCCSCCCC(C)(C)CC(=O)OC
InChIInChI=1S/C21H40O4S2/c1-20(2,16-18(22)24-5)10-7-12-26-14-9-15-27-13-8-11-21(3,4)17-19(23)25-6/h7-17H2,1-6H3
InChIKeyVIDPWRAPAVZEOU-UHFFFAOYSA-N
MW420.68 g/mol
LogP5.58
Rot. Bonds16

About methyl 6-[3-(6-methoxy-4,4-dimethyl-6-oxohexyl)sulfanylpropylsulfanyl]-3,3-dimethylhexanoate

methyl 6-[3-(6-methoxy-4,4-dimethyl-6-oxohexyl)sulfanylpropylsulfanyl]-3,3-dimethylhexanoate (PubChem CID 20633622) has the molecular formula C21H40O4S2 and a molecular weight of 420.68 g/mol. Its IUPAC name is methyl 6-[3-(6-methoxy-4,4-dimethyl-6-oxohexyl)sulfanylpropylsulfanyl]-3,3-dimethylhexanoate.

Molecular Properties

Compound Namemethyl 6-[3-(6-methoxy-4,4-dimethyl-6-oxohexyl)sulfanylpropylsulfanyl]-3,3-dimethylhexanoate
PubChem CID20633622
Molecular FormulaC21H40O4S2
Molecular Weight420.68 g/mol
Exact Mass420.24
IUPAC Namemethyl 6-[3-(6-methoxy-4,4-dimethyl-6-oxohexyl)sulfanylpropylsulfanyl]-3,3-dimethylhexanoate
SMILESCOC(=O)CC(C)(C)CCCSCCCSCCCC(C)(C)CC(=O)OC
InChIInChI=1S/C21H40O4S2/c1-20(2,16-18(22)24-5)10-7-12-26-14-9-15-27-13-8-11-21(3,4)17-19(23)25-6/h7-17H2,1-6H3
InChIKeyVIDPWRAPAVZEOU-UHFFFAOYSA-N
XLogP5.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.68
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 6-[3-(6-methoxy-4,4-dimethyl-6-oxohexyl)sulfanylpropylsulfanyl]-3,3-dimethylhexanoate 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 6-[3-(6-methoxy-4,4-dimethyl-6-oxohexyl)sulfanylpropylsulfanyl]-3,3-dimethylhexanoate?
The IUPAC name of methyl 6-[3-(6-methoxy-4,4-dimethyl-6-oxohexyl)sulfanylpropylsulfanyl]-3,3-dimethylhexanoate (CID 20633622) is methyl 6-[3-(6-methoxy-4,4-dimethyl-6-oxohexyl)sulfanylpropylsulfanyl]-3,3-dimethylhexanoate.
What is the SMILES notation for methyl 6-[3-(6-methoxy-4,4-dimethyl-6-oxohexyl)sulfanylpropylsulfanyl]-3,3-dimethylhexanoate?
The canonical SMILES for methyl 6-[3-(6-methoxy-4,4-dimethyl-6-oxohexyl)sulfanylpropylsulfanyl]-3,3-dimethylhexanoate is COC(=O)CC(C)(C)CCCSCCCSCCCC(C)(C)CC(=O)OC.
What is the InChIKey of methyl 6-[3-(6-methoxy-4,4-dimethyl-6-oxohexyl)sulfanylpropylsulfanyl]-3,3-dimethylhexanoate?
The InChIKey is VIDPWRAPAVZEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O4S2/c1-20(2,16-18(22)24-5)10-7-12-26-14-9-15-27-13-8-11-21(3,4)17-19(23)25-6/h7-17H2,1-6H3.
What are the key properties of methyl 6-[3-(6-methoxy-4,4-dimethyl-6-oxohexyl)sulfanylpropylsulfanyl]-3,3-dimethylhexanoate?
methyl 6-[3-(6-methoxy-4,4-dimethyl-6-oxohexyl)sulfanylpropylsulfanyl]-3,3-dimethylhexanoate has a molecular weight of 420.68 g/mol, XLogP of 5.58, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-(6-methoxy-4,4-dimethyl-6-oxohexyl)sulfanylpropylsulfanyl]-3,3-dimethylhexanoate is sourced from PubChem (CID 20633622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).