methyl 7-hydroxy-6-(3-methoxy-3-oxopropyl)sulfanyloctadecanoate

C23H44O5S — CID 15591294

IUPACmethyl 7-hydroxy-6-(3-methoxy-3-oxopropyl)sulfanyloctadecanoate
SMILESCCCCCCCCCCCC(O)C(CCCCC(=O)OC)SCCC(=O)OC
InChIInChI=1S/C23H44O5S/c1-4-5-6-7-8-9-10-11-12-15-20(24)21(29-19-18-23(26)28-3)16-13-14-17-22(25)27-2/h20-21,24H,4-19H2,1-3H3
InChIKeyBVVYQGFCUUHWCA-UHFFFAOYSA-N
MW432.67 g/mol
LogP5.67
Rot. Bonds20

About methyl 7-hydroxy-6-(3-methoxy-3-oxopropyl)sulfanyloctadecanoate

methyl 7-hydroxy-6-(3-methoxy-3-oxopropyl)sulfanyloctadecanoate (PubChem CID 15591294) has the molecular formula C23H44O5S and a molecular weight of 432.67 g/mol. Its IUPAC name is methyl 7-hydroxy-6-(3-methoxy-3-oxopropyl)sulfanyloctadecanoate.

Molecular Properties

Compound Namemethyl 7-hydroxy-6-(3-methoxy-3-oxopropyl)sulfanyloctadecanoate
PubChem CID15591294
Molecular FormulaC23H44O5S
Molecular Weight432.67 g/mol
Exact Mass432.29
IUPAC Namemethyl 7-hydroxy-6-(3-methoxy-3-oxopropyl)sulfanyloctadecanoate
SMILESCCCCCCCCCCCC(O)C(CCCCC(=O)OC)SCCC(=O)OC
InChIInChI=1S/C23H44O5S/c1-4-5-6-7-8-9-10-11-12-15-20(24)21(29-19-18-23(26)28-3)16-13-14-17-22(25)27-2/h20-21,24H,4-19H2,1-3H3
InChIKeyBVVYQGFCUUHWCA-UHFFFAOYSA-N
XLogP5.67
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.67
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 methyl 7-hydroxy-6-(3-methoxy-3-oxopropyl)sulfanyloctadecanoate?
The IUPAC name of methyl 7-hydroxy-6-(3-methoxy-3-oxopropyl)sulfanyloctadecanoate (CID 15591294) is methyl 7-hydroxy-6-(3-methoxy-3-oxopropyl)sulfanyloctadecanoate.
What is the SMILES notation for methyl 7-hydroxy-6-(3-methoxy-3-oxopropyl)sulfanyloctadecanoate?
The canonical SMILES for methyl 7-hydroxy-6-(3-methoxy-3-oxopropyl)sulfanyloctadecanoate is CCCCCCCCCCCC(O)C(CCCCC(=O)OC)SCCC(=O)OC.
What is the InChIKey of methyl 7-hydroxy-6-(3-methoxy-3-oxopropyl)sulfanyloctadecanoate?
The InChIKey is BVVYQGFCUUHWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O5S/c1-4-5-6-7-8-9-10-11-12-15-20(24)21(29-19-18-23(26)28-3)16-13-14-17-22(25)27-2/h20-21,24H,4-19H2,1-3H3.
What are the key properties of methyl 7-hydroxy-6-(3-methoxy-3-oxopropyl)sulfanyloctadecanoate?
methyl 7-hydroxy-6-(3-methoxy-3-oxopropyl)sulfanyloctadecanoate has a molecular weight of 432.67 g/mol, XLogP of 5.67, 20 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-hydroxy-6-(3-methoxy-3-oxopropyl)sulfanyloctadecanoate is sourced from PubChem (CID 15591294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).