methyl 6-(6-methoxy-5,5-dimethyl-6-oxohexyl)sulfanyl-2,2-dimethylhexanoate

C18H34O4S — CID 10154687

IUPACmethyl 6-(6-methoxy-5,5-dimethyl-6-oxohexyl)sulfanyl-2,2-dimethylhexanoate
SMILESCOC(=O)C(C)(C)CCCCSCCCCC(C)(C)C(=O)OC
InChIInChI=1S/C18H34O4S/c1-17(2,15(19)21-5)11-7-9-13-23-14-10-8-12-18(3,4)16(20)22-6/h7-14H2,1-6H3
InChIKeyQNHFZPKGZBHGET-UHFFFAOYSA-N
MW346.53 g/mol
LogP4.46
Rot. Bonds12

About methyl 6-(6-methoxy-5,5-dimethyl-6-oxohexyl)sulfanyl-2,2-dimethylhexanoate

methyl 6-(6-methoxy-5,5-dimethyl-6-oxohexyl)sulfanyl-2,2-dimethylhexanoate (PubChem CID 10154687) has the molecular formula C18H34O4S and a molecular weight of 346.53 g/mol. Its IUPAC name is methyl 6-(6-methoxy-5,5-dimethyl-6-oxohexyl)sulfanyl-2,2-dimethylhexanoate.

Molecular Properties

Compound Namemethyl 6-(6-methoxy-5,5-dimethyl-6-oxohexyl)sulfanyl-2,2-dimethylhexanoate
PubChem CID10154687
Molecular FormulaC18H34O4S
Molecular Weight346.53 g/mol
Exact Mass346.22
IUPAC Namemethyl 6-(6-methoxy-5,5-dimethyl-6-oxohexyl)sulfanyl-2,2-dimethylhexanoate
SMILESCOC(=O)C(C)(C)CCCCSCCCCC(C)(C)C(=O)OC
InChIInChI=1S/C18H34O4S/c1-17(2,15(19)21-5)11-7-9-13-23-14-10-8-12-18(3,4)16(20)22-6/h7-14H2,1-6H3
InChIKeyQNHFZPKGZBHGET-UHFFFAOYSA-N
XLogP4.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.53
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(6-methoxy-5,5-dimethyl-6-oxohexyl)sulfanyl-2,2-dimethylhexanoate?
The IUPAC name of methyl 6-(6-methoxy-5,5-dimethyl-6-oxohexyl)sulfanyl-2,2-dimethylhexanoate (CID 10154687) is methyl 6-(6-methoxy-5,5-dimethyl-6-oxohexyl)sulfanyl-2,2-dimethylhexanoate.
What is the SMILES notation for methyl 6-(6-methoxy-5,5-dimethyl-6-oxohexyl)sulfanyl-2,2-dimethylhexanoate?
The canonical SMILES for methyl 6-(6-methoxy-5,5-dimethyl-6-oxohexyl)sulfanyl-2,2-dimethylhexanoate is COC(=O)C(C)(C)CCCCSCCCCC(C)(C)C(=O)OC.
What is the InChIKey of methyl 6-(6-methoxy-5,5-dimethyl-6-oxohexyl)sulfanyl-2,2-dimethylhexanoate?
The InChIKey is QNHFZPKGZBHGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O4S/c1-17(2,15(19)21-5)11-7-9-13-23-14-10-8-12-18(3,4)16(20)22-6/h7-14H2,1-6H3.
What are the key properties of methyl 6-(6-methoxy-5,5-dimethyl-6-oxohexyl)sulfanyl-2,2-dimethylhexanoate?
methyl 6-(6-methoxy-5,5-dimethyl-6-oxohexyl)sulfanyl-2,2-dimethylhexanoate has a molecular weight of 346.53 g/mol, XLogP of 4.46, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(6-methoxy-5,5-dimethyl-6-oxohexyl)sulfanyl-2,2-dimethylhexanoate is sourced from PubChem (CID 10154687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).