ethyl 2-[4-[4-(1-ethoxy-1-oxoundecan-2-yl)oxyphenyl]sulfanylphenoxy]undecanoate

C38H58O6S — CID 3052851

IUPACethyl 2-[4-[4-(1-ethoxy-1-oxoundecan-2-yl)oxyphenyl]sulfanylphenoxy]undecanoate
SMILESCCCCCCCCCC(Oc1ccc(Sc2ccc(OC(CCCCCCCCC)C(=O)OCC)cc2)cc1)C(=O)OCC
InChIInChI=1S/C38H58O6S/c1-5-9-11-13-15-17-19-21-35(37(39)41-7-3)43-31-23-27-33(28-24-31)45-34-29-25-32(26-30-34)44-36(38(40)42-8-4)22-20-18-16-14-12-10-6-2/h23-30,35-36H,5-22H2,1-4H3
InChIKeyVOYSPQPHIGQPIC-UHFFFAOYSA-N
MW642.94 g/mol
LogP10.74
Rot. Bonds26

About ethyl 2-[4-[4-(1-ethoxy-1-oxoundecan-2-yl)oxyphenyl]sulfanylphenoxy]undecanoate

ethyl 2-[4-[4-(1-ethoxy-1-oxoundecan-2-yl)oxyphenyl]sulfanylphenoxy]undecanoate (PubChem CID 3052851) has the molecular formula C38H58O6S and a molecular weight of 642.94 g/mol. Its IUPAC name is ethyl 2-[4-[4-(1-ethoxy-1-oxoundecan-2-yl)oxyphenyl]sulfanylphenoxy]undecanoate.

Molecular Properties

Compound Nameethyl 2-[4-[4-(1-ethoxy-1-oxoundecan-2-yl)oxyphenyl]sulfanylphenoxy]undecanoate
PubChem CID3052851
Molecular FormulaC38H58O6S
Molecular Weight642.94 g/mol
Exact Mass642.40
IUPAC Nameethyl 2-[4-[4-(1-ethoxy-1-oxoundecan-2-yl)oxyphenyl]sulfanylphenoxy]undecanoate
SMILESCCCCCCCCCC(Oc1ccc(Sc2ccc(OC(CCCCCCCCC)C(=O)OCC)cc2)cc1)C(=O)OCC
InChIInChI=1S/C38H58O6S/c1-5-9-11-13-15-17-19-21-35(37(39)41-7-3)43-31-23-27-33(28-24-31)45-34-29-25-32(26-30-34)44-36(38(40)42-8-4)22-20-18-16-14-12-10-6-2/h23-30,35-36H,5-22H2,1-4H3
InChIKeyVOYSPQPHIGQPIC-UHFFFAOYSA-N
XLogP10.74
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.94
LogP ≤ 510.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-(1-ethoxy-1-oxoundecan-2-yl)oxyphenyl]sulfanylphenoxy]undecanoate?
The IUPAC name of ethyl 2-[4-[4-(1-ethoxy-1-oxoundecan-2-yl)oxyphenyl]sulfanylphenoxy]undecanoate (CID 3052851) is ethyl 2-[4-[4-(1-ethoxy-1-oxoundecan-2-yl)oxyphenyl]sulfanylphenoxy]undecanoate.
What is the SMILES notation for ethyl 2-[4-[4-(1-ethoxy-1-oxoundecan-2-yl)oxyphenyl]sulfanylphenoxy]undecanoate?
The canonical SMILES for ethyl 2-[4-[4-(1-ethoxy-1-oxoundecan-2-yl)oxyphenyl]sulfanylphenoxy]undecanoate is CCCCCCCCCC(Oc1ccc(Sc2ccc(OC(CCCCCCCCC)C(=O)OCC)cc2)cc1)C(=O)OCC.
What is the InChIKey of ethyl 2-[4-[4-(1-ethoxy-1-oxoundecan-2-yl)oxyphenyl]sulfanylphenoxy]undecanoate?
The InChIKey is VOYSPQPHIGQPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H58O6S/c1-5-9-11-13-15-17-19-21-35(37(39)41-7-3)43-31-23-27-33(28-24-31)45-34-29-25-32(26-30-34)44-36(38(40)42-8-4)22-20-18-16-14-12-10-6-2/h23-30,35-36H,5-22H2,1-4H3.
What are the key properties of ethyl 2-[4-[4-(1-ethoxy-1-oxoundecan-2-yl)oxyphenyl]sulfanylphenoxy]undecanoate?
ethyl 2-[4-[4-(1-ethoxy-1-oxoundecan-2-yl)oxyphenyl]sulfanylphenoxy]undecanoate has a molecular weight of 642.94 g/mol, XLogP of 10.74, 26 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-(1-ethoxy-1-oxoundecan-2-yl)oxyphenyl]sulfanylphenoxy]undecanoate is sourced from PubChem (CID 3052851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).