11-methyldodecyl 3-[3-(11-methyldodecoxy)-3-oxopropyl]sulfanylpropanoate

C32H62O4S — CID 18997728

IUPAC11-methyldodecyl 3-[3-(11-methyldodecoxy)-3-oxopropyl]sulfanylpropanoate
SMILESCC(C)CCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCC(C)C
InChIInChI=1S/C32H62O4S/c1-29(2)21-17-13-9-5-7-11-15-19-25-35-31(33)23-27-37-28-24-32(34)36-26-20-16-12-8-6-10-14-18-22-30(3)4/h29-30H,5-28H2,1-4H3
InChIKeyIZQLCNMMMUWTRI-UHFFFAOYSA-N
MW542.91 g/mol
LogP9.92
Rot. Bonds28

About 11-methyldodecyl 3-[3-(11-methyldodecoxy)-3-oxopropyl]sulfanylpropanoate

11-methyldodecyl 3-[3-(11-methyldodecoxy)-3-oxopropyl]sulfanylpropanoate (PubChem CID 18997728) has the molecular formula C32H62O4S and a molecular weight of 542.91 g/mol. Its IUPAC name is 11-methyldodecyl 3-[3-(11-methyldodecoxy)-3-oxopropyl]sulfanylpropanoate.

Molecular Properties

Compound Name11-methyldodecyl 3-[3-(11-methyldodecoxy)-3-oxopropyl]sulfanylpropanoate
PubChem CID18997728
Molecular FormulaC32H62O4S
Molecular Weight542.91 g/mol
Exact Mass542.44
IUPAC Name11-methyldodecyl 3-[3-(11-methyldodecoxy)-3-oxopropyl]sulfanylpropanoate
SMILESCC(C)CCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCC(C)C
InChIInChI=1S/C32H62O4S/c1-29(2)21-17-13-9-5-7-11-15-19-25-35-31(33)23-27-37-28-24-32(34)36-26-20-16-12-8-6-10-14-18-22-30(3)4/h29-30H,5-28H2,1-4H3
InChIKeyIZQLCNMMMUWTRI-UHFFFAOYSA-N
XLogP9.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.91
LogP ≤ 59.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 11-methyldodecyl 3-[3-(11-methyldodecoxy)-3-oxopropyl]sulfanylpropanoate?
The IUPAC name of 11-methyldodecyl 3-[3-(11-methyldodecoxy)-3-oxopropyl]sulfanylpropanoate (CID 18997728) is 11-methyldodecyl 3-[3-(11-methyldodecoxy)-3-oxopropyl]sulfanylpropanoate.
What is the SMILES notation for 11-methyldodecyl 3-[3-(11-methyldodecoxy)-3-oxopropyl]sulfanylpropanoate?
The canonical SMILES for 11-methyldodecyl 3-[3-(11-methyldodecoxy)-3-oxopropyl]sulfanylpropanoate is CC(C)CCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCC(C)C.
What is the InChIKey of 11-methyldodecyl 3-[3-(11-methyldodecoxy)-3-oxopropyl]sulfanylpropanoate?
The InChIKey is IZQLCNMMMUWTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H62O4S/c1-29(2)21-17-13-9-5-7-11-15-19-25-35-31(33)23-27-37-28-24-32(34)36-26-20-16-12-8-6-10-14-18-22-30(3)4/h29-30H,5-28H2,1-4H3.
What are the key properties of 11-methyldodecyl 3-[3-(11-methyldodecoxy)-3-oxopropyl]sulfanylpropanoate?
11-methyldodecyl 3-[3-(11-methyldodecoxy)-3-oxopropyl]sulfanylpropanoate has a molecular weight of 542.91 g/mol, XLogP of 9.92, 28 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyldodecyl 3-[3-(11-methyldodecoxy)-3-oxopropyl]sulfanylpropanoate is sourced from PubChem (CID 18997728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).