methyl 7-(7-methoxy-6,6-dimethyl-7-oxoheptyl)sulfanyl-2,2-dimethylheptanoate

C20H38O4S — CID 20633623

IUPACmethyl 7-(7-methoxy-6,6-dimethyl-7-oxoheptyl)sulfanyl-2,2-dimethylheptanoate
SMILESCOC(=O)C(C)(C)CCCCCSCCCCCC(C)(C)C(=O)OC
InChIInChI=1S/C20H38O4S/c1-19(2,17(21)23-5)13-9-7-11-15-25-16-12-8-10-14-20(3,4)18(22)24-6/h7-16H2,1-6H3
InChIKeyOIBNSZZAVKTQOY-UHFFFAOYSA-N
MW374.59 g/mol
LogP5.24
Rot. Bonds14

About methyl 7-(7-methoxy-6,6-dimethyl-7-oxoheptyl)sulfanyl-2,2-dimethylheptanoate

methyl 7-(7-methoxy-6,6-dimethyl-7-oxoheptyl)sulfanyl-2,2-dimethylheptanoate (PubChem CID 20633623) has the molecular formula C20H38O4S and a molecular weight of 374.59 g/mol. Its IUPAC name is methyl 7-(7-methoxy-6,6-dimethyl-7-oxoheptyl)sulfanyl-2,2-dimethylheptanoate.

Molecular Properties

Compound Namemethyl 7-(7-methoxy-6,6-dimethyl-7-oxoheptyl)sulfanyl-2,2-dimethylheptanoate
PubChem CID20633623
Molecular FormulaC20H38O4S
Molecular Weight374.59 g/mol
Exact Mass374.25
IUPAC Namemethyl 7-(7-methoxy-6,6-dimethyl-7-oxoheptyl)sulfanyl-2,2-dimethylheptanoate
SMILESCOC(=O)C(C)(C)CCCCCSCCCCCC(C)(C)C(=O)OC
InChIInChI=1S/C20H38O4S/c1-19(2,17(21)23-5)13-9-7-11-15-25-16-12-8-10-14-20(3,4)18(22)24-6/h7-16H2,1-6H3
InChIKeyOIBNSZZAVKTQOY-UHFFFAOYSA-N
XLogP5.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.59
LogP ≤ 55.24
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 7-(7-methoxy-6,6-dimethyl-7-oxoheptyl)sulfanyl-2,2-dimethylheptanoate?
The IUPAC name of methyl 7-(7-methoxy-6,6-dimethyl-7-oxoheptyl)sulfanyl-2,2-dimethylheptanoate (CID 20633623) is methyl 7-(7-methoxy-6,6-dimethyl-7-oxoheptyl)sulfanyl-2,2-dimethylheptanoate.
What is the SMILES notation for methyl 7-(7-methoxy-6,6-dimethyl-7-oxoheptyl)sulfanyl-2,2-dimethylheptanoate?
The canonical SMILES for methyl 7-(7-methoxy-6,6-dimethyl-7-oxoheptyl)sulfanyl-2,2-dimethylheptanoate is COC(=O)C(C)(C)CCCCCSCCCCCC(C)(C)C(=O)OC.
What is the InChIKey of methyl 7-(7-methoxy-6,6-dimethyl-7-oxoheptyl)sulfanyl-2,2-dimethylheptanoate?
The InChIKey is OIBNSZZAVKTQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O4S/c1-19(2,17(21)23-5)13-9-7-11-15-25-16-12-8-10-14-20(3,4)18(22)24-6/h7-16H2,1-6H3.
What are the key properties of methyl 7-(7-methoxy-6,6-dimethyl-7-oxoheptyl)sulfanyl-2,2-dimethylheptanoate?
methyl 7-(7-methoxy-6,6-dimethyl-7-oxoheptyl)sulfanyl-2,2-dimethylheptanoate has a molecular weight of 374.59 g/mol, XLogP of 5.24, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(7-methoxy-6,6-dimethyl-7-oxoheptyl)sulfanyl-2,2-dimethylheptanoate is sourced from PubChem (CID 20633623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).