octadecyl 2-(3-tert-butyl-4-hydroxyphenyl)propanoate

C31H54O3 — CID 88541512

IUPACoctadecyl 2-(3-tert-butyl-4-hydroxyphenyl)propanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(C)c1ccc(O)c(C(C)(C)C)c1
InChIInChI=1S/C31H54O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-34-30(33)26(2)27-22-23-29(32)28(25-27)31(3,4)5/h22-23,25-26,32H,6-21,24H2,1-5H3
InChIKeyNJCSZGDUXBWYPV-UHFFFAOYSA-N
MW474.77 g/mol
LogP9.60
Rot. Bonds19

About octadecyl 2-(3-tert-butyl-4-hydroxyphenyl)propanoate

octadecyl 2-(3-tert-butyl-4-hydroxyphenyl)propanoate (PubChem CID 88541512) has the molecular formula C31H54O3 and a molecular weight of 474.77 g/mol. Its IUPAC name is octadecyl 2-(3-tert-butyl-4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Nameoctadecyl 2-(3-tert-butyl-4-hydroxyphenyl)propanoate
PubChem CID88541512
Molecular FormulaC31H54O3
Molecular Weight474.77 g/mol
Exact Mass474.41
IUPAC Nameoctadecyl 2-(3-tert-butyl-4-hydroxyphenyl)propanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(C)c1ccc(O)c(C(C)(C)C)c1
InChIInChI=1S/C31H54O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-34-30(33)26(2)27-22-23-29(32)28(25-27)31(3,4)5/h22-23,25-26,32H,6-21,24H2,1-5H3
InChIKeyNJCSZGDUXBWYPV-UHFFFAOYSA-N
XLogP9.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.77
LogP ≤ 59.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

heptyl 2-(3-tert-butyl-4-hydroxyphenyl)butanoate
CID 87147637
heptyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 87087566
octyl (2S)-2-(6-hydroxynaphthalen-2-yl)propanoate
CID 177386829
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-(3-tert-butyl-4-hydroxyphenyl)propanoate
CID 141353760
heptyl 2-(6-methylnaphthalen-2-yl)propanoate
CID 59089567
dodecyl 2-(3-tert-butyl-4-hydroxyphenoxy)acetate
CID 20717503
heptyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 101261824
hexyl 2-[6-(trifluoromethyl)naphthalen-2-yl]propanoate
CID 21412581
2-tert-butyl-4-tetradecoxyphenol
CID 19014137
dodecyl 2-(3,5-ditert-butyl-2-hydroxyphenyl)propanoate
CID 152708810
ethyl 2-(3,4-dihydroxyphenyl)propanoate
CID 66702388
pentadecyl 2-(4-hydroxy-3,5-dimethylphenyl)propanoate
CID 141414093

Frequently Asked Questions

What is the IUPAC name of octadecyl 2-(3-tert-butyl-4-hydroxyphenyl)propanoate?
The IUPAC name of octadecyl 2-(3-tert-butyl-4-hydroxyphenyl)propanoate (CID 88541512) is octadecyl 2-(3-tert-butyl-4-hydroxyphenyl)propanoate.
What is the SMILES notation for octadecyl 2-(3-tert-butyl-4-hydroxyphenyl)propanoate?
The canonical SMILES for octadecyl 2-(3-tert-butyl-4-hydroxyphenyl)propanoate is CCCCCCCCCCCCCCCCCCOC(=O)C(C)c1ccc(O)c(C(C)(C)C)c1.
What is the InChIKey of octadecyl 2-(3-tert-butyl-4-hydroxyphenyl)propanoate?
The InChIKey is NJCSZGDUXBWYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-34-30(33)26(2)27-22-23-29(32)28(25-27)31(3,4)5/h22-23,25-26,32H,6-21,24H2,1-5H3.
What are the key properties of octadecyl 2-(3-tert-butyl-4-hydroxyphenyl)propanoate?
octadecyl 2-(3-tert-butyl-4-hydroxyphenyl)propanoate has a molecular weight of 474.77 g/mol, XLogP of 9.60, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 2-(3-tert-butyl-4-hydroxyphenyl)propanoate is sourced from PubChem (CID 88541512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).