octadecyl 2-methyl-3-tridecylsulfanylpropanoate

C35H70O2S — CID 3015883

IUPACoctadecyl 2-methyl-3-tridecylsulfanylpropanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(C)CSCCCCCCCCCCCCC
InChIInChI=1S/C35H70O2S/c1-4-6-8-10-12-14-16-17-18-19-20-21-23-25-27-29-31-37-35(36)34(3)33-38-32-30-28-26-24-22-15-13-11-9-7-5-2/h34H,4-33H2,1-3H3
InChIKeyCUFPJSAZAYYDAT-UHFFFAOYSA-N
MW555.01 g/mol
LogP12.47
Rot. Bonds32

About octadecyl 2-methyl-3-tridecylsulfanylpropanoate

octadecyl 2-methyl-3-tridecylsulfanylpropanoate (PubChem CID 3015883) has the molecular formula C35H70O2S and a molecular weight of 555.01 g/mol. Its IUPAC name is octadecyl 2-methyl-3-tridecylsulfanylpropanoate.

Molecular Properties

Compound Nameoctadecyl 2-methyl-3-tridecylsulfanylpropanoate
PubChem CID3015883
Molecular FormulaC35H70O2S
Molecular Weight555.01 g/mol
Exact Mass554.51
IUPAC Nameoctadecyl 2-methyl-3-tridecylsulfanylpropanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(C)CSCCCCCCCCCCCCC
InChIInChI=1S/C35H70O2S/c1-4-6-8-10-12-14-16-17-18-19-20-21-23-25-27-29-31-37-35(36)34(3)33-38-32-30-28-26-24-22-15-13-11-9-7-5-2/h34H,4-33H2,1-3H3
InChIKeyCUFPJSAZAYYDAT-UHFFFAOYSA-N
XLogP12.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.01
LogP ≤ 512.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 octadecyl 2-methyl-3-tridecylsulfanylpropanoate?
The IUPAC name of octadecyl 2-methyl-3-tridecylsulfanylpropanoate (CID 3015883) is octadecyl 2-methyl-3-tridecylsulfanylpropanoate.
What is the SMILES notation for octadecyl 2-methyl-3-tridecylsulfanylpropanoate?
The canonical SMILES for octadecyl 2-methyl-3-tridecylsulfanylpropanoate is CCCCCCCCCCCCCCCCCCOC(=O)C(C)CSCCCCCCCCCCCCC.
What is the InChIKey of octadecyl 2-methyl-3-tridecylsulfanylpropanoate?
The InChIKey is CUFPJSAZAYYDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H70O2S/c1-4-6-8-10-12-14-16-17-18-19-20-21-23-25-27-29-31-37-35(36)34(3)33-38-32-30-28-26-24-22-15-13-11-9-7-5-2/h34H,4-33H2,1-3H3.
What are the key properties of octadecyl 2-methyl-3-tridecylsulfanylpropanoate?
octadecyl 2-methyl-3-tridecylsulfanylpropanoate has a molecular weight of 555.01 g/mol, XLogP of 12.47, 32 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 2-methyl-3-tridecylsulfanylpropanoate is sourced from PubChem (CID 3015883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).