2-ethylsulfanylethyl 2-tert-butyl-4,4,5,5,8,8-hexamethyl-6-phenylnonanoate

C29H50O2S — CID 144527031

IUPAC2-ethylsulfanylethyl 2-tert-butyl-4,4,5,5,8,8-hexamethyl-6-phenylnonanoate
SMILESCCSCCOC(=O)C(CC(C)(C)C(C)(C)C(CC(C)(C)C)c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H50O2S/c1-12-32-19-18-31-25(30)24(27(5,6)7)21-28(8,9)29(10,11)23(20-26(2,3)4)22-16-14-13-15-17-22/h13-17,23-24H,12,18-21H2,1-11H3
InChIKeyBRRCVQWURYTRJP-UHFFFAOYSA-N
MW462.78 g/mol
LogP8.61
Rot. Bonds11

About 2-ethylsulfanylethyl 2-tert-butyl-4,4,5,5,8,8-hexamethyl-6-phenylnonanoate

2-ethylsulfanylethyl 2-tert-butyl-4,4,5,5,8,8-hexamethyl-6-phenylnonanoate (PubChem CID 144527031) has the molecular formula C29H50O2S and a molecular weight of 462.78 g/mol. Its IUPAC name is 2-ethylsulfanylethyl 2-tert-butyl-4,4,5,5,8,8-hexamethyl-6-phenylnonanoate.

Molecular Properties

Compound Name2-ethylsulfanylethyl 2-tert-butyl-4,4,5,5,8,8-hexamethyl-6-phenylnonanoate
PubChem CID144527031
Molecular FormulaC29H50O2S
Molecular Weight462.78 g/mol
Exact Mass462.35
IUPAC Name2-ethylsulfanylethyl 2-tert-butyl-4,4,5,5,8,8-hexamethyl-6-phenylnonanoate
SMILESCCSCCOC(=O)C(CC(C)(C)C(C)(C)C(CC(C)(C)C)c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H50O2S/c1-12-32-19-18-31-25(30)24(27(5,6)7)21-28(8,9)29(10,11)23(20-26(2,3)4)22-16-14-13-15-17-22/h13-17,23-24H,12,18-21H2,1-11H3
InChIKeyBRRCVQWURYTRJP-UHFFFAOYSA-N
XLogP8.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.78
LogP ≤ 58.61
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

2,2,5,5-tetramethylhexan-3-ylbenzene
CID 546256
butyl (2R)-3,3-dimethyl-2-phenylbutanoate
CID 66805431
4,4-dimethyl-3-phenylpentanamide
CID 82077159
ethane;oxiran-2-ylmethyl 2-tert-butyl-2,4,4,5,5,8,8-heptamethyl-6-phenylnonanoate
CID 145337320
5-O-methyl 1-O-(2,2,5,5-tetramethyl-3-phenylhexyl) 4-ethyl-2,2-dimethylpentanedioate
CID 71102832
S-ethyl 5-chloro-3,3-dimethyl-5-phenylpentanethioate
CID 88671945
2,2,5,5,6,7,7-heptamethyloctan-4-ylbenzene
CID 90806094
2,2,5,5-tetramethylhexan-3-ylbenzene;[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]phosphonic acid
CID 143754679
ethyl 2-(3,3-dimethylbutoxy)-2-phenylacetate
CID 106676840
2,2-dimethylpropyl (2R)-2-hydroxy-2-phenylacetate
CID 175069063
ethyl (2S)-3,3-dimethyl-2-phenylbutanoate
CID 66805498
[1-(3,3-dimethyl-1-phenylbutyl)peroxy-3,3-dimethylbutyl]benzene
CID 149433737

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanylethyl 2-tert-butyl-4,4,5,5,8,8-hexamethyl-6-phenylnonanoate?
The IUPAC name of 2-ethylsulfanylethyl 2-tert-butyl-4,4,5,5,8,8-hexamethyl-6-phenylnonanoate (CID 144527031) is 2-ethylsulfanylethyl 2-tert-butyl-4,4,5,5,8,8-hexamethyl-6-phenylnonanoate.
What is the SMILES notation for 2-ethylsulfanylethyl 2-tert-butyl-4,4,5,5,8,8-hexamethyl-6-phenylnonanoate?
The canonical SMILES for 2-ethylsulfanylethyl 2-tert-butyl-4,4,5,5,8,8-hexamethyl-6-phenylnonanoate is CCSCCOC(=O)C(CC(C)(C)C(C)(C)C(CC(C)(C)C)c1ccccc1)C(C)(C)C.
What is the InChIKey of 2-ethylsulfanylethyl 2-tert-butyl-4,4,5,5,8,8-hexamethyl-6-phenylnonanoate?
The InChIKey is BRRCVQWURYTRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50O2S/c1-12-32-19-18-31-25(30)24(27(5,6)7)21-28(8,9)29(10,11)23(20-26(2,3)4)22-16-14-13-15-17-22/h13-17,23-24H,12,18-21H2,1-11H3.
What are the key properties of 2-ethylsulfanylethyl 2-tert-butyl-4,4,5,5,8,8-hexamethyl-6-phenylnonanoate?
2-ethylsulfanylethyl 2-tert-butyl-4,4,5,5,8,8-hexamethyl-6-phenylnonanoate has a molecular weight of 462.78 g/mol, XLogP of 8.61, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanylethyl 2-tert-butyl-4,4,5,5,8,8-hexamethyl-6-phenylnonanoate is sourced from PubChem (CID 144527031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).