[2-tert-butyl-4-(3,7-dimethyloct-6-enylsulfanyl)phenyl] propanoate

C23H36O2S — CID 57181629

IUPAC[2-tert-butyl-4-(3,7-dimethyloct-6-enylsulfanyl)phenyl] propanoate
SMILESCCC(=O)Oc1ccc(SCCC(C)CCC=C(C)C)cc1C(C)(C)C
InChIInChI=1S/C23H36O2S/c1-8-22(24)25-21-13-12-19(16-20(21)23(5,6)7)26-15-14-18(4)11-9-10-17(2)3/h10,12-13,16,18H,8-9,11,14-15H2,1-7H3
InChIKeyQYAQNZHAWQUOPK-UHFFFAOYSA-N
MW376.61 g/mol
LogP7.16
Rot. Bonds9

About [2-tert-butyl-4-(3,7-dimethyloct-6-enylsulfanyl)phenyl] propanoate

[2-tert-butyl-4-(3,7-dimethyloct-6-enylsulfanyl)phenyl] propanoate (PubChem CID 57181629) has the molecular formula C23H36O2S and a molecular weight of 376.61 g/mol. Its IUPAC name is [2-tert-butyl-4-(3,7-dimethyloct-6-enylsulfanyl)phenyl] propanoate.

Molecular Properties

Compound Name[2-tert-butyl-4-(3,7-dimethyloct-6-enylsulfanyl)phenyl] propanoate
PubChem CID57181629
Molecular FormulaC23H36O2S
Molecular Weight376.61 g/mol
Exact Mass376.24
IUPAC Name[2-tert-butyl-4-(3,7-dimethyloct-6-enylsulfanyl)phenyl] propanoate
SMILESCCC(=O)Oc1ccc(SCCC(C)CCC=C(C)C)cc1C(C)(C)C
InChIInChI=1S/C23H36O2S/c1-8-22(24)25-21-13-12-19(16-20(21)23(5,6)7)26-15-14-18(4)11-9-10-17(2)3/h10,12-13,16,18H,8-9,11,14-15H2,1-7H3
InChIKeyQYAQNZHAWQUOPK-UHFFFAOYSA-N
XLogP7.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.61
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-tert-butyl-4-hydroxyphenyl) 3-[4-(2-tert-butyl-4-hydroxyphenoxy)-1-hydroxy-4-oxobutan-2-yl]sulfanyl-4-hydroxybutanoate
CID 57205209
3,7-dimethyloct-6-enyl 2-hydroxypropanoate
CID 15413263
[(3R)-3,7-dimethyloct-6-enyl] butanoate
CID 23616651
phenyl 3,7-dimethyloct-6-enoate
CID 142994428
6-methylhept-5-en-2-yl propanoate
CID 3020294
[4-(3,7-dimethyloct-6-enoxy)-2,3,6-trimethylphenyl] acetate
CID 57062358
3,7-dimethyloct-6-enyl 3-methylbut-3-enoate
CID 21156119
2-[(3R)-3,7-dimethyloct-6-enoyl]oxybenzoic acid
CID 125495466
3,7-dimethyloct-6-enyl thiocyanate
CID 119088419
5-[2-tert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutan-2-ylsulfanyl]phenoxy]-5-oxopentanoic acid;ethane;2-methylpropane
CID 143127512
[4-[(4R)-4,8-dimethylnon-7-enyl]-2,6-diethylphenyl] acetate
CID 54312651
aniline;3,7-dimethyloct-6-enyl formate
CID 174848880

Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-4-(3,7-dimethyloct-6-enylsulfanyl)phenyl] propanoate?
The IUPAC name of [2-tert-butyl-4-(3,7-dimethyloct-6-enylsulfanyl)phenyl] propanoate (CID 57181629) is [2-tert-butyl-4-(3,7-dimethyloct-6-enylsulfanyl)phenyl] propanoate.
What is the SMILES notation for [2-tert-butyl-4-(3,7-dimethyloct-6-enylsulfanyl)phenyl] propanoate?
The canonical SMILES for [2-tert-butyl-4-(3,7-dimethyloct-6-enylsulfanyl)phenyl] propanoate is CCC(=O)Oc1ccc(SCCC(C)CCC=C(C)C)cc1C(C)(C)C.
What is the InChIKey of [2-tert-butyl-4-(3,7-dimethyloct-6-enylsulfanyl)phenyl] propanoate?
The InChIKey is QYAQNZHAWQUOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O2S/c1-8-22(24)25-21-13-12-19(16-20(21)23(5,6)7)26-15-14-18(4)11-9-10-17(2)3/h10,12-13,16,18H,8-9,11,14-15H2,1-7H3.
What are the key properties of [2-tert-butyl-4-(3,7-dimethyloct-6-enylsulfanyl)phenyl] propanoate?
[2-tert-butyl-4-(3,7-dimethyloct-6-enylsulfanyl)phenyl] propanoate has a molecular weight of 376.61 g/mol, XLogP of 7.16, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-4-(3,7-dimethyloct-6-enylsulfanyl)phenyl] propanoate is sourced from PubChem (CID 57181629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).