tert-butyl 8-methylsulfanyl-9-oxodecanoate

C15H28O3S — CID 71396422

IUPACtert-butyl 8-methylsulfanyl-9-oxodecanoate
SMILESCSC(CCCCCCC(=O)OC(C)(C)C)C(C)=O
InChIInChI=1S/C15H28O3S/c1-12(16)13(19-5)10-8-6-7-9-11-14(17)18-15(2,3)4/h13H,6-11H2,1-5H3
InChIKeyFGXCPWXSZKHXQQ-UHFFFAOYSA-N
MW288.45 g/mol
LogP3.99
Rot. Bonds9

About tert-butyl 8-methylsulfanyl-9-oxodecanoate

tert-butyl 8-methylsulfanyl-9-oxodecanoate (PubChem CID 71396422) has the molecular formula C15H28O3S and a molecular weight of 288.45 g/mol. Its IUPAC name is tert-butyl 8-methylsulfanyl-9-oxodecanoate.

Molecular Properties

Compound Nametert-butyl 8-methylsulfanyl-9-oxodecanoate
PubChem CID71396422
Molecular FormulaC15H28O3S
Molecular Weight288.45 g/mol
Exact Mass288.18
IUPAC Nametert-butyl 8-methylsulfanyl-9-oxodecanoate
SMILESCSC(CCCCCCC(=O)OC(C)(C)C)C(C)=O
InChIInChI=1S/C15H28O3S/c1-12(16)13(19-5)10-8-6-7-9-11-14(17)18-15(2,3)4/h13H,6-11H2,1-5H3
InChIKeyFGXCPWXSZKHXQQ-UHFFFAOYSA-N
XLogP3.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.45
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ditert-butyl 5-methylsulfanylnonanedioate
CID 165078943
3-methylsulfanyldecan-2-one
CID 13111915
ditert-butyl pentanedioate
CID 3016405
tert-butyl (20R)-20-acetyl-18-oxopentacosanoate
CID 158151714
tert-butyl 11-propan-2-ylsulfanylundecanoate
CID 164916233
ditert-butyl (2S)-2-aminoheptanedioate
CID 129411968
tert-butyl 16-hydroxyhexadecanoate
CID 118542708
tert-butyl octacosanoate
CID 174872722
tert-butyl 7-amino-7-oxoheptanoate
CID 88902812
dimethyl 2-methylsulfanylnonanedioate
CID 71363521
8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoate
CID 22106907
tert-butyl decanoate;hydrochloride
CID 172828660

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-methylsulfanyl-9-oxodecanoate?
The IUPAC name of tert-butyl 8-methylsulfanyl-9-oxodecanoate (CID 71396422) is tert-butyl 8-methylsulfanyl-9-oxodecanoate.
What is the SMILES notation for tert-butyl 8-methylsulfanyl-9-oxodecanoate?
The canonical SMILES for tert-butyl 8-methylsulfanyl-9-oxodecanoate is CSC(CCCCCCC(=O)OC(C)(C)C)C(C)=O.
What is the InChIKey of tert-butyl 8-methylsulfanyl-9-oxodecanoate?
The InChIKey is FGXCPWXSZKHXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O3S/c1-12(16)13(19-5)10-8-6-7-9-11-14(17)18-15(2,3)4/h13H,6-11H2,1-5H3.
What are the key properties of tert-butyl 8-methylsulfanyl-9-oxodecanoate?
tert-butyl 8-methylsulfanyl-9-oxodecanoate has a molecular weight of 288.45 g/mol, XLogP of 3.99, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-methylsulfanyl-9-oxodecanoate is sourced from PubChem (CID 71396422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).