2-(2-nonan-4-ylphenoxy)propyl 3-dodecylsulfanylpropanoate

C33H58O3S — CID 57065459

IUPAC2-(2-nonan-4-ylphenoxy)propyl 3-dodecylsulfanylpropanoate
SMILESCCCCCCCCCCCCSCCC(=O)OCC(C)Oc1ccccc1C(CCC)CCCCC
InChIInChI=1S/C33H58O3S/c1-5-8-10-11-12-13-14-15-16-20-26-37-27-25-33(34)35-28-29(4)36-32-24-19-18-23-31(32)30(21-7-3)22-17-9-6-2/h18-19,23-24,29-30H,5-17,20-22,25-28H2,1-4H3
InChIKeyLVAGTONJZMZECS-UHFFFAOYSA-N
MW534.89 g/mol
LogP10.51
Rot. Bonds25

About 2-(2-nonan-4-ylphenoxy)propyl 3-dodecylsulfanylpropanoate

2-(2-nonan-4-ylphenoxy)propyl 3-dodecylsulfanylpropanoate (PubChem CID 57065459) has the molecular formula C33H58O3S and a molecular weight of 534.89 g/mol. Its IUPAC name is 2-(2-nonan-4-ylphenoxy)propyl 3-dodecylsulfanylpropanoate.

Molecular Properties

Compound Name2-(2-nonan-4-ylphenoxy)propyl 3-dodecylsulfanylpropanoate
PubChem CID57065459
Molecular FormulaC33H58O3S
Molecular Weight534.89 g/mol
Exact Mass534.41
IUPAC Name2-(2-nonan-4-ylphenoxy)propyl 3-dodecylsulfanylpropanoate
SMILESCCCCCCCCCCCCSCCC(=O)OCC(C)Oc1ccccc1C(CCC)CCCCC
InChIInChI=1S/C33H58O3S/c1-5-8-10-11-12-13-14-15-16-20-26-37-27-25-33(34)35-28-29(4)36-32-24-19-18-23-31(32)30(21-7-3)22-17-9-6-2/h18-19,23-24,29-30H,5-17,20-22,25-28H2,1-4H3
InChIKeyLVAGTONJZMZECS-UHFFFAOYSA-N
XLogP10.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.89
LogP ≤ 510.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2,4-di(nonyl)phenoxy]propyl 3-dodecylsulfanylpropanoate
CID 57061249
2-phenoxypropyl octanoate
CID 73080448
1-(difluoromethyl)-2-undecan-2-yloxybenzene
CID 150271588
(1R)-1-(2-octan-2-yloxyphenyl)ethanamine
CID 78937923
2,3-dihydroxypropyl 3-hexylsulfanylpropanoate
CID 5362571
2,3-dihydroxypropyl 3-hexadecylsulfanylpropanoate
CID 88782967
2-ethylhexyl 12-(2-hydroxyphenyl)octadecanoate
CID 101311418
2-ethylhexyl 11-(2-hydroxyphenyl)octadecanoate
CID 101311417
2-phenylpentyl pentanoate
CID 101292559
1-(2-octan-2-yloxyphenyl)propan-1-amine
CID 112678434
dodecyl 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoate;toluene
CID 175484782
1-(3-octadecylsulfanylpropanoyloxy)ethyl 3-octadecylsulfanylpropanoate
CID 173281371

Frequently Asked Questions

What is the IUPAC name of 2-(2-nonan-4-ylphenoxy)propyl 3-dodecylsulfanylpropanoate?
The IUPAC name of 2-(2-nonan-4-ylphenoxy)propyl 3-dodecylsulfanylpropanoate (CID 57065459) is 2-(2-nonan-4-ylphenoxy)propyl 3-dodecylsulfanylpropanoate.
What is the SMILES notation for 2-(2-nonan-4-ylphenoxy)propyl 3-dodecylsulfanylpropanoate?
The canonical SMILES for 2-(2-nonan-4-ylphenoxy)propyl 3-dodecylsulfanylpropanoate is CCCCCCCCCCCCSCCC(=O)OCC(C)Oc1ccccc1C(CCC)CCCCC.
What is the InChIKey of 2-(2-nonan-4-ylphenoxy)propyl 3-dodecylsulfanylpropanoate?
The InChIKey is LVAGTONJZMZECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H58O3S/c1-5-8-10-11-12-13-14-15-16-20-26-37-27-25-33(34)35-28-29(4)36-32-24-19-18-23-31(32)30(21-7-3)22-17-9-6-2/h18-19,23-24,29-30H,5-17,20-22,25-28H2,1-4H3.
What are the key properties of 2-(2-nonan-4-ylphenoxy)propyl 3-dodecylsulfanylpropanoate?
2-(2-nonan-4-ylphenoxy)propyl 3-dodecylsulfanylpropanoate has a molecular weight of 534.89 g/mol, XLogP of 10.51, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nonan-4-ylphenoxy)propyl 3-dodecylsulfanylpropanoate is sourced from PubChem (CID 57065459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).