tert-butyl 7-(3-phenylpropanoylsulfanyl)heptanoate

C20H30O3S — CID 163269959

IUPACtert-butyl 7-(3-phenylpropanoylsulfanyl)heptanoate
SMILESCC(C)(C)OC(=O)CCCCCCSC(=O)CCc1ccccc1
InChIInChI=1S/C20H30O3S/c1-20(2,3)23-18(21)13-9-4-5-10-16-24-19(22)15-14-17-11-7-6-8-12-17/h6-8,11-12H,4-5,9-10,13-16H2,1-3H3
InChIKeyDZBZRPFGOYVHQG-UHFFFAOYSA-N
MW350.52 g/mol
LogP5.17
Rot. Bonds10

About tert-butyl 7-(3-phenylpropanoylsulfanyl)heptanoate

tert-butyl 7-(3-phenylpropanoylsulfanyl)heptanoate (PubChem CID 163269959) has the molecular formula C20H30O3S and a molecular weight of 350.52 g/mol. Its IUPAC name is tert-butyl 7-(3-phenylpropanoylsulfanyl)heptanoate.

Molecular Properties

Compound Nametert-butyl 7-(3-phenylpropanoylsulfanyl)heptanoate
PubChem CID163269959
Molecular FormulaC20H30O3S
Molecular Weight350.52 g/mol
Exact Mass350.19
IUPAC Nametert-butyl 7-(3-phenylpropanoylsulfanyl)heptanoate
SMILESCC(C)(C)OC(=O)CCCCCCSC(=O)CCc1ccccc1
InChIInChI=1S/C20H30O3S/c1-20(2,3)23-18(21)13-9-4-5-10-16-24-19(22)15-14-17-11-7-6-8-12-17/h6-8,11-12H,4-5,9-10,13-16H2,1-3H3
InChIKeyDZBZRPFGOYVHQG-UHFFFAOYSA-N
XLogP5.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.52
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-dodecyl 3-phenylpropanethioate
CID 11493723
methyl 9-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]nonanoate
CID 90307656
S-dodecyl 4-phenylbutanethioate
CID 135007295
tert-butyl (Z)-3,5-diphenylpent-2-enoate
CID 118672322
tert-butyl 4-oxo-4-(2-phenylethylamino)butanoate
CID 106706933
1-O-benzyl 8-O-tert-butyl 2-ethyloctanedioate
CID 175166959
tert-butyl 4-oxo-5-phenylpentanoate
CID 119056831
ethyl 2-(3-phenylpropanoylsulfanyl)acetate
CID 175502807
[(2-methylpropan-2-yl)oxycarbonylamino] 4-phenylbutanoate
CID 121415285
tert-butyl 6-(4-phenylphenoxy)hexanoate
CID 11724831
(E)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpent-2-enoate
CID 19864050
20-O-tert-butyl 1-O-[chloro(phenyl)methyl] icosanedioate
CID 177226056

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(3-phenylpropanoylsulfanyl)heptanoate?
The IUPAC name of tert-butyl 7-(3-phenylpropanoylsulfanyl)heptanoate (CID 163269959) is tert-butyl 7-(3-phenylpropanoylsulfanyl)heptanoate.
What is the SMILES notation for tert-butyl 7-(3-phenylpropanoylsulfanyl)heptanoate?
The canonical SMILES for tert-butyl 7-(3-phenylpropanoylsulfanyl)heptanoate is CC(C)(C)OC(=O)CCCCCCSC(=O)CCc1ccccc1.
What is the InChIKey of tert-butyl 7-(3-phenylpropanoylsulfanyl)heptanoate?
The InChIKey is DZBZRPFGOYVHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O3S/c1-20(2,3)23-18(21)13-9-4-5-10-16-24-19(22)15-14-17-11-7-6-8-12-17/h6-8,11-12H,4-5,9-10,13-16H2,1-3H3.
What are the key properties of tert-butyl 7-(3-phenylpropanoylsulfanyl)heptanoate?
tert-butyl 7-(3-phenylpropanoylsulfanyl)heptanoate has a molecular weight of 350.52 g/mol, XLogP of 5.17, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(3-phenylpropanoylsulfanyl)heptanoate is sourced from PubChem (CID 163269959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).