nonan-5-yl 3-(3,5-diethyl-4-hydroxyphenyl)propanoate

C22H36O3 — CID 59929493

IUPACnonan-5-yl 3-(3,5-diethyl-4-hydroxyphenyl)propanoate
SMILESCCCCC(CCCC)OC(=O)CCc1cc(CC)c(O)c(CC)c1
InChIInChI=1S/C22H36O3/c1-5-9-11-20(12-10-6-2)25-21(23)14-13-17-15-18(7-3)22(24)19(8-4)16-17/h15-16,20,24H,5-14H2,1-4H3
InChIKeyLONKPTGDFPRHPM-UHFFFAOYSA-N
MW348.53 g/mol
LogP5.74
Rot. Bonds12

About nonan-5-yl 3-(3,5-diethyl-4-hydroxyphenyl)propanoate

nonan-5-yl 3-(3,5-diethyl-4-hydroxyphenyl)propanoate (PubChem CID 59929493) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is nonan-5-yl 3-(3,5-diethyl-4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namenonan-5-yl 3-(3,5-diethyl-4-hydroxyphenyl)propanoate
PubChem CID59929493
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Namenonan-5-yl 3-(3,5-diethyl-4-hydroxyphenyl)propanoate
SMILESCCCCC(CCCC)OC(=O)CCc1cc(CC)c(O)c(CC)c1
InChIInChI=1S/C22H36O3/c1-5-9-11-20(12-10-6-2)25-21(23)14-13-17-15-18(7-3)22(24)19(8-4)16-17/h15-16,20,24H,5-14H2,1-4H3
InChIKeyLONKPTGDFPRHPM-UHFFFAOYSA-N
XLogP5.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,6-diethyl-4-pentylphenol
CID 66879488
tetradecan-4-yl 3-phenylpropanoate
CID 591386
methyl 3-[3-ethyl-4-hydroxy-5-(2-methylpropyl)phenyl]propanoate
CID 160571031
nonan-5-yl octanoate
CID 175395766
2-aminoethyl 3-(3,5-dibutyl-4-hydroxyphenyl)propanoate
CID 175386643
undecan-5-yl hexanoate
CID 89466850
dioctan-4-yl decanedioate
CID 89406892
dodecan-5-yl nonanoate
CID 86190865
6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]octan-2-yl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 101320184
2-butyl-6-ethyl-4-pentylphenol
CID 66879170
octan-4-yl octadecanoate
CID 57168711
heptadecan-9-yl 3-hydroxypropanoate
CID 172555387

Frequently Asked Questions

What is the IUPAC name of nonan-5-yl 3-(3,5-diethyl-4-hydroxyphenyl)propanoate?
The IUPAC name of nonan-5-yl 3-(3,5-diethyl-4-hydroxyphenyl)propanoate (CID 59929493) is nonan-5-yl 3-(3,5-diethyl-4-hydroxyphenyl)propanoate.
What is the SMILES notation for nonan-5-yl 3-(3,5-diethyl-4-hydroxyphenyl)propanoate?
The canonical SMILES for nonan-5-yl 3-(3,5-diethyl-4-hydroxyphenyl)propanoate is CCCCC(CCCC)OC(=O)CCc1cc(CC)c(O)c(CC)c1.
What is the InChIKey of nonan-5-yl 3-(3,5-diethyl-4-hydroxyphenyl)propanoate?
The InChIKey is LONKPTGDFPRHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O3/c1-5-9-11-20(12-10-6-2)25-21(23)14-13-17-15-18(7-3)22(24)19(8-4)16-17/h15-16,20,24H,5-14H2,1-4H3.
What are the key properties of nonan-5-yl 3-(3,5-diethyl-4-hydroxyphenyl)propanoate?
nonan-5-yl 3-(3,5-diethyl-4-hydroxyphenyl)propanoate has a molecular weight of 348.53 g/mol, XLogP of 5.74, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for nonan-5-yl 3-(3,5-diethyl-4-hydroxyphenyl)propanoate is sourced from PubChem (CID 59929493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).