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

C36H48O11S2 — CID 146632968

IUPAC2-[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
SMILESCC(C)(O)C(=O)c1ccc(OCCOC(=O)CCSCCOCCOCCSCCC(=O)OCCOc2ccc(C3=CC3(C)O)cc2)cc1
InChIInChI=1S/C36H48O11S2/c1-35(2,40)34(39)28-6-10-30(11-7-28)45-17-19-47-33(38)13-23-49-25-21-43-15-14-42-20-24-48-22-12-32(37)46-18-16-44-29-8-4-27(5-9-29)31-26-36(31,3)41/h4-11,26,40-41H,12-25H2,1-3H3
InChIKeyXJAWYNNLUNQHEB-UHFFFAOYSA-N
MW720.90 g/mol
LogP4.61
Rot. Bonds26

About 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

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 (PubChem CID 146632968) has the molecular formula C36H48O11S2 and a molecular weight of 720.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID146632968
Molecular FormulaC36H48O11S2
Molecular Weight720.90 g/mol
Exact Mass720.26
IUPAC Name2-[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
SMILESCC(C)(O)C(=O)c1ccc(OCCOC(=O)CCSCCOCCOCCSCCC(=O)OCCOc2ccc(C3=CC3(C)O)cc2)cc1
InChIInChI=1S/C36H48O11S2/c1-35(2,40)34(39)28-6-10-30(11-7-28)45-17-19-47-33(38)13-23-49-25-21-43-15-14-42-20-24-48-22-12-32(37)46-18-16-44-29-8-4-27(5-9-29)31-26-36(31,3)41/h4-11,26,40-41H,12-25H2,1-3H3
InChIKeyXJAWYNNLUNQHEB-UHFFFAOYSA-N
XLogP4.61
TPSA147.05 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds26
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.90
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl butanoate
CID 59265217
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-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyldisulfanyl]ethoxy]phenyl]-2-methylpropan-1-one
CID 162507967
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
diethyl-[2-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-2-oxoethyl]-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 162773274
2-[2-[1-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 58434140
ethyl-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl]-dimethylazanium
CID 118135437

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(O)C(=O)c1ccc(OCCOC(=O)CCSCCOCCOCCSCCC(=O)OCCOc2ccc(C3=CC3(C)O)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is XJAWYNNLUNQHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48O11S2/c1-35(2,40)34(39)28-6-10-30(11-7-28)45-17-19-47-33(38)13-23-49-25-21-43-15-14-42-20-24-48-22-12-32(37)46-18-16-44-29-8-4-27(5-9-29)31-26-36(31,3)41/h4-11,26,40-41H,12-25H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 720.90 g/mol, XLogP of 4.61, 26 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146632968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).