2-[2,4-di(nonyl)phenoxy]propyl 3-dodecylsulfanylpropanoate

C42H76O3S — CID 57061249

IUPAC2-[2,4-di(nonyl)phenoxy]propyl 3-dodecylsulfanylpropanoate
SMILESCCCCCCCCCCCCSCCC(=O)OCC(C)Oc1ccc(CCCCCCCCC)cc1CCCCCCCCC
InChIInChI=1S/C42H76O3S/c1-5-8-11-14-17-18-19-22-25-28-34-46-35-33-42(43)44-37-38(4)45-41-32-31-39(29-26-23-20-15-12-9-6-2)36-40(41)30-27-24-21-16-13-10-7-3/h31-32,36,38H,5-30,33-35,37H2,1-4H3
InChIKeyGVKYZVUTICOEIZ-UHFFFAOYSA-N
MW661.13 g/mol
LogP13.63
Rot. Bonds34

About 2-[2,4-di(nonyl)phenoxy]propyl 3-dodecylsulfanylpropanoate

2-[2,4-di(nonyl)phenoxy]propyl 3-dodecylsulfanylpropanoate (PubChem CID 57061249) has the molecular formula C42H76O3S and a molecular weight of 661.13 g/mol. Its IUPAC name is 2-[2,4-di(nonyl)phenoxy]propyl 3-dodecylsulfanylpropanoate.

Molecular Properties

Compound Name2-[2,4-di(nonyl)phenoxy]propyl 3-dodecylsulfanylpropanoate
PubChem CID57061249
Molecular FormulaC42H76O3S
Molecular Weight661.13 g/mol
Exact Mass660.55
IUPAC Name2-[2,4-di(nonyl)phenoxy]propyl 3-dodecylsulfanylpropanoate
SMILESCCCCCCCCCCCCSCCC(=O)OCC(C)Oc1ccc(CCCCCCCCC)cc1CCCCCCCCC
InChIInChI=1S/C42H76O3S/c1-5-8-11-14-17-18-19-22-25-28-34-46-35-33-42(43)44-37-38(4)45-41-32-31-39(29-26-23-20-15-12-9-6-2)36-40(41)30-27-24-21-16-13-10-7-3/h31-32,36,38H,5-30,33-35,37H2,1-4H3
InChIKeyGVKYZVUTICOEIZ-UHFFFAOYSA-N
XLogP13.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.13
LogP ≤ 513.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2,4-di(nonyl)phenoxy]propyl 3-dodecylsulfanylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-di(nonyl)phenoxy]propyl 3-dodecylsulfanylpropanoate?
The IUPAC name of 2-[2,4-di(nonyl)phenoxy]propyl 3-dodecylsulfanylpropanoate (CID 57061249) is 2-[2,4-di(nonyl)phenoxy]propyl 3-dodecylsulfanylpropanoate.
What is the SMILES notation for 2-[2,4-di(nonyl)phenoxy]propyl 3-dodecylsulfanylpropanoate?
The canonical SMILES for 2-[2,4-di(nonyl)phenoxy]propyl 3-dodecylsulfanylpropanoate is CCCCCCCCCCCCSCCC(=O)OCC(C)Oc1ccc(CCCCCCCCC)cc1CCCCCCCCC.
What is the InChIKey of 2-[2,4-di(nonyl)phenoxy]propyl 3-dodecylsulfanylpropanoate?
The InChIKey is GVKYZVUTICOEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H76O3S/c1-5-8-11-14-17-18-19-22-25-28-34-46-35-33-42(43)44-37-38(4)45-41-32-31-39(29-26-23-20-15-12-9-6-2)36-40(41)30-27-24-21-16-13-10-7-3/h31-32,36,38H,5-30,33-35,37H2,1-4H3.
What are the key properties of 2-[2,4-di(nonyl)phenoxy]propyl 3-dodecylsulfanylpropanoate?
2-[2,4-di(nonyl)phenoxy]propyl 3-dodecylsulfanylpropanoate has a molecular weight of 661.13 g/mol, XLogP of 13.63, 34 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-di(nonyl)phenoxy]propyl 3-dodecylsulfanylpropanoate is sourced from PubChem (CID 57061249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).