tert-butyl 11-propan-2-ylsulfanylundecanoate

C18H36O2S — CID 164916233

IUPACtert-butyl 11-propan-2-ylsulfanylundecanoate
SMILESCC(C)SCCCCCCCCCCC(=O)OC(C)(C)C
InChIInChI=1S/C18H36O2S/c1-16(2)21-15-13-11-9-7-6-8-10-12-14-17(19)20-18(3,4)5/h16H,6-15H2,1-5H3
InChIKeyOKENDYYUBNKNNP-UHFFFAOYSA-N
MW316.55 g/mol
LogP5.98
Rot. Bonds12

About tert-butyl 11-propan-2-ylsulfanylundecanoate

tert-butyl 11-propan-2-ylsulfanylundecanoate (PubChem CID 164916233) has the molecular formula C18H36O2S and a molecular weight of 316.55 g/mol. Its IUPAC name is tert-butyl 11-propan-2-ylsulfanylundecanoate.

Molecular Properties

Compound Nametert-butyl 11-propan-2-ylsulfanylundecanoate
PubChem CID164916233
Molecular FormulaC18H36O2S
Molecular Weight316.55 g/mol
Exact Mass316.24
IUPAC Nametert-butyl 11-propan-2-ylsulfanylundecanoate
SMILESCC(C)SCCCCCCCCCCC(=O)OC(C)(C)C
InChIInChI=1S/C18H36O2S/c1-16(2)21-15-13-11-9-7-6-8-10-12-14-17(19)20-18(3,4)5/h16H,6-15H2,1-5H3
InChIKeyOKENDYYUBNKNNP-UHFFFAOYSA-N
XLogP5.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.55
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl octacosanoate
CID 174872722
tert-butyl decanoate;hydrochloride
CID 172828660
tert-butyl 18-chlorooctadecanoate
CID 155896070
tert-butyl 12-chlorododecanoate
CID 155893322
tert-butyl decanoate;hydrobromide
CID 172791977
butane;tert-butyl nonanoate
CID 175191905
tert-butyl dodecanoate;hydrate
CID 159574999
tert-butyl 5-ethylsulfanylpentanoate
CID 121217505
ditert-butyl pentanedioate
CID 3016405
20-O-tert-butyl 1-O-(1-chloroethyl) icosanedioate
CID 177224881
tert-butyl 16-hydroxyhexadecanoate
CID 118542708
tert-butyl 7-amino-7-oxoheptanoate
CID 88902812

Frequently Asked Questions

What is the IUPAC name of tert-butyl 11-propan-2-ylsulfanylundecanoate?
The IUPAC name of tert-butyl 11-propan-2-ylsulfanylundecanoate (CID 164916233) is tert-butyl 11-propan-2-ylsulfanylundecanoate.
What is the SMILES notation for tert-butyl 11-propan-2-ylsulfanylundecanoate?
The canonical SMILES for tert-butyl 11-propan-2-ylsulfanylundecanoate is CC(C)SCCCCCCCCCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 11-propan-2-ylsulfanylundecanoate?
The InChIKey is OKENDYYUBNKNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2S/c1-16(2)21-15-13-11-9-7-6-8-10-12-14-17(19)20-18(3,4)5/h16H,6-15H2,1-5H3.
What are the key properties of tert-butyl 11-propan-2-ylsulfanylundecanoate?
tert-butyl 11-propan-2-ylsulfanylundecanoate has a molecular weight of 316.55 g/mol, XLogP of 5.98, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 11-propan-2-ylsulfanylundecanoate is sourced from PubChem (CID 164916233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).