methyl 3-[1-(2-dodec-1-en-5-ylphenyl)-2-hydroxy-3-(2-methoxy-2-oxoethyl)sulfanylpropyl]sulfanylpropanoate

C28H44O5S2 — CID 67944550

IUPACmethyl 3-[1-(2-dodec-1-en-5-ylphenyl)-2-hydroxy-3-(2-methoxy-2-oxoethyl)sulfanylpropyl]sulfanylpropanoate
SMILESC=CCCC(CCCCCCC)c1ccccc1C(SCCC(=O)OC)C(O)CSCC(=O)OC
InChIInChI=1S/C28H44O5S2/c1-5-7-9-10-11-15-22(14-8-6-2)23-16-12-13-17-24(23)28(35-19-18-26(30)32-3)25(29)20-34-21-27(31)33-4/h6,12-13,16-17,22,25,28-29H,2,5,7-11,14-15,18-21H2,1,3-4H3
InChIKeyVXSSHWIIAJGFQE-UHFFFAOYSA-N
MW524.79 g/mol
LogP6.70
Rot. Bonds20

About methyl 3-[1-(2-dodec-1-en-5-ylphenyl)-2-hydroxy-3-(2-methoxy-2-oxoethyl)sulfanylpropyl]sulfanylpropanoate

methyl 3-[1-(2-dodec-1-en-5-ylphenyl)-2-hydroxy-3-(2-methoxy-2-oxoethyl)sulfanylpropyl]sulfanylpropanoate (PubChem CID 67944550) has the molecular formula C28H44O5S2 and a molecular weight of 524.79 g/mol. Its IUPAC name is methyl 3-[1-(2-dodec-1-en-5-ylphenyl)-2-hydroxy-3-(2-methoxy-2-oxoethyl)sulfanylpropyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[1-(2-dodec-1-en-5-ylphenyl)-2-hydroxy-3-(2-methoxy-2-oxoethyl)sulfanylpropyl]sulfanylpropanoate
PubChem CID67944550
Molecular FormulaC28H44O5S2
Molecular Weight524.79 g/mol
Exact Mass524.26
IUPAC Namemethyl 3-[1-(2-dodec-1-en-5-ylphenyl)-2-hydroxy-3-(2-methoxy-2-oxoethyl)sulfanylpropyl]sulfanylpropanoate
SMILESC=CCCC(CCCCCCC)c1ccccc1C(SCCC(=O)OC)C(O)CSCC(=O)OC
InChIInChI=1S/C28H44O5S2/c1-5-7-9-10-11-15-22(14-8-6-2)23-16-12-13-17-24(23)28(35-19-18-26(30)32-3)25(29)20-34-21-27(31)33-4/h6,12-13,16-17,22,25,28-29H,2,5,7-11,14-15,18-21H2,1,3-4H3
InChIKeyVXSSHWIIAJGFQE-UHFFFAOYSA-N
XLogP6.70
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.79
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-[1-(2-dodec-1-en-5-ylphenyl)-2-hydroxy-3-(2-methoxy-2-oxoethyl)sulfanylpropyl]sulfanylpropanoate with MolForge

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Related Compounds

methyl 3-[1-(2-dodecylphenyl)-2,3-dihydroxypropyl]sulfanylpropanoate
CID 15617465
methyl 3-(3-hydroxydodecylsulfanyl)propanoate
CID 156806439
1,1'-biphenyl;methyl tetradecanoate
CID 175273282
methyl 3-phenylundecanoate
CID 608715
(2-non-1-en-5-ylphenyl)boronic acid
CID 174752901
2-(2-nonan-4-ylphenoxy)propyl 3-dodecylsulfanylpropanoate
CID 57065459
methyl 8-hydroxy-8-(2-pentoxy-3-pyridinyl)octanoate
CID 11588094
methyl 3-octadecylsulfanylpropanoate
CID 13036424
methyl 3-[2-(2-aminophenyl)-2-hydroxyethyl]sulfanylpropanoate
CID 55055690
3-[3-oxo-3-(1-phenyltridecoxy)propyl]sulfanylpropanoic acid
CID 56608272
methyl (12R,13S)-12,13-dihydroxyoctadecanoate
CID 101047817
2-icosan-9-ylbenzoate
CID 23205653

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(2-dodec-1-en-5-ylphenyl)-2-hydroxy-3-(2-methoxy-2-oxoethyl)sulfanylpropyl]sulfanylpropanoate?
The IUPAC name of methyl 3-[1-(2-dodec-1-en-5-ylphenyl)-2-hydroxy-3-(2-methoxy-2-oxoethyl)sulfanylpropyl]sulfanylpropanoate (CID 67944550) is methyl 3-[1-(2-dodec-1-en-5-ylphenyl)-2-hydroxy-3-(2-methoxy-2-oxoethyl)sulfanylpropyl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[1-(2-dodec-1-en-5-ylphenyl)-2-hydroxy-3-(2-methoxy-2-oxoethyl)sulfanylpropyl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[1-(2-dodec-1-en-5-ylphenyl)-2-hydroxy-3-(2-methoxy-2-oxoethyl)sulfanylpropyl]sulfanylpropanoate is C=CCCC(CCCCCCC)c1ccccc1C(SCCC(=O)OC)C(O)CSCC(=O)OC.
What is the InChIKey of methyl 3-[1-(2-dodec-1-en-5-ylphenyl)-2-hydroxy-3-(2-methoxy-2-oxoethyl)sulfanylpropyl]sulfanylpropanoate?
The InChIKey is VXSSHWIIAJGFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O5S2/c1-5-7-9-10-11-15-22(14-8-6-2)23-16-12-13-17-24(23)28(35-19-18-26(30)32-3)25(29)20-34-21-27(31)33-4/h6,12-13,16-17,22,25,28-29H,2,5,7-11,14-15,18-21H2,1,3-4H3.
What are the key properties of methyl 3-[1-(2-dodec-1-en-5-ylphenyl)-2-hydroxy-3-(2-methoxy-2-oxoethyl)sulfanylpropyl]sulfanylpropanoate?
methyl 3-[1-(2-dodec-1-en-5-ylphenyl)-2-hydroxy-3-(2-methoxy-2-oxoethyl)sulfanylpropyl]sulfanylpropanoate has a molecular weight of 524.79 g/mol, XLogP of 6.70, 20 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(2-dodec-1-en-5-ylphenyl)-2-hydroxy-3-(2-methoxy-2-oxoethyl)sulfanylpropyl]sulfanylpropanoate is sourced from PubChem (CID 67944550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).