tert-butyl 7-(2-hydroxyethylsulfanyl)-2-methyl-2-(3-methylphenyl)heptanoate

C21H34O3S — CID 171076026

IUPACtert-butyl 7-(2-hydroxyethylsulfanyl)-2-methyl-2-(3-methylphenyl)heptanoate
SMILESCc1cccc(C(C)(CCCCCSCCO)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C21H34O3S/c1-17-10-9-11-18(16-17)21(5,19(23)24-20(2,3)4)12-7-6-8-14-25-15-13-22/h9-11,16,22H,6-8,12-15H2,1-5H3
InChIKeyQESNDMUCFCKTEK-UHFFFAOYSA-N
MW366.57 g/mol
LogP4.88
Rot. Bonds10

About tert-butyl 7-(2-hydroxyethylsulfanyl)-2-methyl-2-(3-methylphenyl)heptanoate

tert-butyl 7-(2-hydroxyethylsulfanyl)-2-methyl-2-(3-methylphenyl)heptanoate (PubChem CID 171076026) has the molecular formula C21H34O3S and a molecular weight of 366.57 g/mol. Its IUPAC name is tert-butyl 7-(2-hydroxyethylsulfanyl)-2-methyl-2-(3-methylphenyl)heptanoate.

Molecular Properties

Compound Nametert-butyl 7-(2-hydroxyethylsulfanyl)-2-methyl-2-(3-methylphenyl)heptanoate
PubChem CID171076026
Molecular FormulaC21H34O3S
Molecular Weight366.57 g/mol
Exact Mass366.22
IUPAC Nametert-butyl 7-(2-hydroxyethylsulfanyl)-2-methyl-2-(3-methylphenyl)heptanoate
SMILESCc1cccc(C(C)(CCCCCSCCO)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C21H34O3S/c1-17-10-9-11-18(16-17)21(5,19(23)24-20(2,3)4)12-7-6-8-14-25-15-13-22/h9-11,16,22H,6-8,12-15H2,1-5H3
InChIKeyQESNDMUCFCKTEK-UHFFFAOYSA-N
XLogP4.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.57
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 7-(2-hydroxyethylsulfanyl)-2-(3-iodophenyl)-2,6,6-trimethylheptanoate
CID 171077016
ethyl 4-hydroxy-2-methyl-2-(3-methylphenyl)butanoate
CID 117049965
methyl 7-hydroxy-2,6,6-trimethyl-2-(3-methylphenyl)heptanoate
CID 171078360
ethane;methyl 2-methyl-2-(3-methylphenyl)oct-7-ynoate
CID 171079377
ethyl 5-amino-2-methyl-2-(3-methylphenyl)pentanoate
CID 117049798
ethane;methyl 2,7,7-trimethyl-2-(3-methylphenyl)-8-oxooctanoate
CID 171079802
methyl 9-bromo-8-hydroxy-2-methyl-2-(3-methylphenyl)nonanoate
CID 171077988
methyl 4-bromo-2-methyl-2-(3-methylphenyl)butanoate
CID 171077022
tert-butyl 2-[3-(2-ethoxy-2-oxoethyl)phenyl]-7-hydroxy-2,6,6-trimethylheptanoate
CID 171077340
ethane;methyl 2-methyl-7-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)-2-(3-methylphenyl)heptanoate
CID 171078584
8-acetyloxy-9-amino-2-methyl-2-(3-methylphenyl)nonanoic acid
CID 171078243
N',2,7,7-tetramethyl-2-(3-methylphenyl)non-8-ynehydrazide
CID 171078875

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(2-hydroxyethylsulfanyl)-2-methyl-2-(3-methylphenyl)heptanoate?
The IUPAC name of tert-butyl 7-(2-hydroxyethylsulfanyl)-2-methyl-2-(3-methylphenyl)heptanoate (CID 171076026) is tert-butyl 7-(2-hydroxyethylsulfanyl)-2-methyl-2-(3-methylphenyl)heptanoate.
What is the SMILES notation for tert-butyl 7-(2-hydroxyethylsulfanyl)-2-methyl-2-(3-methylphenyl)heptanoate?
The canonical SMILES for tert-butyl 7-(2-hydroxyethylsulfanyl)-2-methyl-2-(3-methylphenyl)heptanoate is Cc1cccc(C(C)(CCCCCSCCO)C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 7-(2-hydroxyethylsulfanyl)-2-methyl-2-(3-methylphenyl)heptanoate?
The InChIKey is QESNDMUCFCKTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O3S/c1-17-10-9-11-18(16-17)21(5,19(23)24-20(2,3)4)12-7-6-8-14-25-15-13-22/h9-11,16,22H,6-8,12-15H2,1-5H3.
What are the key properties of tert-butyl 7-(2-hydroxyethylsulfanyl)-2-methyl-2-(3-methylphenyl)heptanoate?
tert-butyl 7-(2-hydroxyethylsulfanyl)-2-methyl-2-(3-methylphenyl)heptanoate has a molecular weight of 366.57 g/mol, XLogP of 4.88, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(2-hydroxyethylsulfanyl)-2-methyl-2-(3-methylphenyl)heptanoate is sourced from PubChem (CID 171076026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).