2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 3-[2-[2-[2-[2-[2-[2-[3-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-3-oxopropyl]sulfanylethoxy]ethoxy]ethyldisulfanyl]ethoxy]ethoxy]ethylsulfanyl]propanoate

C42H62O14S4 — CID 146633198

IUPAC2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 3-[2-[2-[2-[2-[2-[2-[3-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-3-oxopropyl]sulfanylethoxy]ethoxy]ethyldisulfanyl]ethoxy]ethoxy]ethylsulfanyl]propanoate
SMILESCC(C)(O)C(=O)c1ccc(OCCOC(=O)CCSCCOCCOCCSSCCOCCOCCSCCC(=O)OCCOc2ccc(C(=O)C(C)(C)O)cc2)cc1
InChIInChI=1S/C42H62O14S4/c1-41(2,47)39(45)33-5-9-35(10-6-33)53-19-21-55-37(43)13-27-57-29-23-49-15-17-51-25-31-59-60-32-26-52-18-16-50-24-30-58-28-14-38(44)56-22-20-54-36-11-7-34(8-12-36)40(46)42(3,4)48/h5-12,47-48H,13-32H2,1-4H3
InChIKeyAAHJZMZCHHJVDW-UHFFFAOYSA-N
MW919.21 g/mol
LogP5.83
Rot. Bonds37

About 2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 3-[2-[2-[2-[2-[2-[2-[3-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-3-oxopropyl]sulfanylethoxy]ethoxy]ethyldisulfanyl]ethoxy]ethoxy]ethylsulfanyl]propanoate

2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 3-[2-[2-[2-[2-[2-[2-[3-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-3-oxopropyl]sulfanylethoxy]ethoxy]ethyldisulfanyl]ethoxy]ethoxy]ethylsulfanyl]propanoate (PubChem CID 146633198) has the molecular formula C42H62O14S4 and a molecular weight of 919.21 g/mol. Its IUPAC name is 2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 3-[2-[2-[2-[2-[2-[2-[3-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-3-oxopropyl]sulfanylethoxy]ethoxy]ethyldisulfanyl]ethoxy]ethoxy]ethylsulfanyl]propanoate.

Molecular Properties

Compound Name2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 3-[2-[2-[2-[2-[2-[2-[3-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-3-oxopropyl]sulfanylethoxy]ethoxy]ethyldisulfanyl]ethoxy]ethoxy]ethylsulfanyl]propanoate
PubChem CID146633198
Molecular FormulaC42H62O14S4
Molecular Weight919.21 g/mol
Exact Mass918.30
IUPAC Name2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 3-[2-[2-[2-[2-[2-[2-[3-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-3-oxopropyl]sulfanylethoxy]ethoxy]ethyldisulfanyl]ethoxy]ethoxy]ethylsulfanyl]propanoate
SMILESCC(C)(O)C(=O)c1ccc(OCCOC(=O)CCSCCOCCOCCSSCCOCCOCCSCCC(=O)OCCOc2ccc(C(=O)C(C)(C)O)cc2)cc1
InChIInChI=1S/C42H62O14S4/c1-41(2,47)39(45)33-5-9-35(10-6-33)53-19-21-55-37(43)13-27-57-29-23-49-15-17-51-25-31-59-60-32-26-52-18-16-50-24-30-58-28-14-38(44)56-22-20-54-36-11-7-34(8-12-36)40(46)42(3,4)48/h5-12,47-48H,13-32H2,1-4H3
InChIKeyAAHJZMZCHHJVDW-UHFFFAOYSA-N
XLogP5.83
TPSA182.58 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds37
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500919.21
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 3-[2-[2-[2-[2-[2-[2-[3-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-3-oxopropyl]sulfanylethoxy]ethoxy]ethyldisulfanyl]ethoxy]ethoxy]ethylsulfanyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(3-hydroxy-3-methylcyclopropen-1-yl)phenoxy]ethyl 3-[2-[2-[2-[3-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-3-oxopropyl]sulfanylethoxy]ethoxy]ethylsulfanyl]propanoate
CID 146632968
2-hydroxy-1-[4-[2-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyldisulfanyl]ethoxy]phenyl]-2-methylpropan-1-one
CID 162507967
2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl butanoate
CID 59265217
2-[4-(3-hydroxy-3-methylcyclopropen-1-yl)phenoxy]ethyl 3-[[3-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-3-oxopropyl]disulfanyl]propanoate
CID 146632962
1-[4-(2-ethoxyethoxy)phenyl]-2-hydroxy-2-methylpropan-1-one
CID 67978987
2-hydroxy-1-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-2-methylpropan-1-one
CID 22956687
ethane;2-hydroxy-2-methyl-1-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]phenyl]propan-1-one
CID 144680496
2-hydroxy-1-[4-(2-methoxyethoxy)phenyl]-2-methylpropan-1-one
CID 20659085
tris[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl] benzene-1,3,5-tricarboxylate
CID 135308581
2-[2-[1-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 58434140
4-O-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl] 1-O-methyl (E)-but-2-enedioate
CID 152542710
2-methoxyethyl 6-[[6-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-6-oxohexoxy]-[8-[4-(2-hydroxy-2-methylpropanoyl)phenyl]peroxy-6-oxooctoxy]-methylsilyl]oxyhexanoate
CID 58675293

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 3-[2-[2-[2-[2-[2-[2-[3-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-3-oxopropyl]sulfanylethoxy]ethoxy]ethyldisulfanyl]ethoxy]ethoxy]ethylsulfanyl]propanoate?
The IUPAC name of 2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 3-[2-[2-[2-[2-[2-[2-[3-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-3-oxopropyl]sulfanylethoxy]ethoxy]ethyldisulfanyl]ethoxy]ethoxy]ethylsulfanyl]propanoate (CID 146633198) is 2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 3-[2-[2-[2-[2-[2-[2-[3-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-3-oxopropyl]sulfanylethoxy]ethoxy]ethyldisulfanyl]ethoxy]ethoxy]ethylsulfanyl]propanoate.
What is the SMILES notation for 2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 3-[2-[2-[2-[2-[2-[2-[3-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-3-oxopropyl]sulfanylethoxy]ethoxy]ethyldisulfanyl]ethoxy]ethoxy]ethylsulfanyl]propanoate?
The canonical SMILES for 2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 3-[2-[2-[2-[2-[2-[2-[3-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-3-oxopropyl]sulfanylethoxy]ethoxy]ethyldisulfanyl]ethoxy]ethoxy]ethylsulfanyl]propanoate is CC(C)(O)C(=O)c1ccc(OCCOC(=O)CCSCCOCCOCCSSCCOCCOCCSCCC(=O)OCCOc2ccc(C(=O)C(C)(C)O)cc2)cc1.
What is the InChIKey of 2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 3-[2-[2-[2-[2-[2-[2-[3-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-3-oxopropyl]sulfanylethoxy]ethoxy]ethyldisulfanyl]ethoxy]ethoxy]ethylsulfanyl]propanoate?
The InChIKey is AAHJZMZCHHJVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H62O14S4/c1-41(2,47)39(45)33-5-9-35(10-6-33)53-19-21-55-37(43)13-27-57-29-23-49-15-17-51-25-31-59-60-32-26-52-18-16-50-24-30-58-28-14-38(44)56-22-20-54-36-11-7-34(8-12-36)40(46)42(3,4)48/h5-12,47-48H,13-32H2,1-4H3.
What are the key properties of 2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 3-[2-[2-[2-[2-[2-[2-[3-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-3-oxopropyl]sulfanylethoxy]ethoxy]ethyldisulfanyl]ethoxy]ethoxy]ethylsulfanyl]propanoate?
2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 3-[2-[2-[2-[2-[2-[2-[3-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-3-oxopropyl]sulfanylethoxy]ethoxy]ethyldisulfanyl]ethoxy]ethoxy]ethylsulfanyl]propanoate has a molecular weight of 919.21 g/mol, XLogP of 5.83, 37 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 3-[2-[2-[2-[2-[2-[2-[3-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-3-oxopropyl]sulfanylethoxy]ethoxy]ethyldisulfanyl]ethoxy]ethoxy]ethylsulfanyl]propanoate is sourced from PubChem (CID 146633198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).