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

C31H54O3 — CID 19979679

IUPACoctadecyl 3-(3-tert-butyl-4-hydroxyphenyl)propanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCc1ccc(O)c(C(C)(C)C)c1
InChIInChI=1S/C31H54O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-34-30(33)24-22-27-21-23-29(32)28(26-27)31(2,3)4/h21,23,26,32H,5-20,22,24-25H2,1-4H3
InChIKeyXFBPLFFEZVVMDA-UHFFFAOYSA-N
MW474.77 g/mol
LogP9.43
Rot. Bonds20

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

octadecyl 3-(3-tert-butyl-4-hydroxyphenyl)propanoate (PubChem CID 19979679) has the molecular formula C31H54O3 and a molecular weight of 474.77 g/mol. Its IUPAC name is octadecyl 3-(3-tert-butyl-4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Nameoctadecyl 3-(3-tert-butyl-4-hydroxyphenyl)propanoate
PubChem CID19979679
Molecular FormulaC31H54O3
Molecular Weight474.77 g/mol
Exact Mass474.41
IUPAC Nameoctadecyl 3-(3-tert-butyl-4-hydroxyphenyl)propanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCc1ccc(O)c(C(C)(C)C)c1
InChIInChI=1S/C31H54O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-34-30(33)24-22-27-21-23-29(32)28(26-27)31(2,3)4/h21,23,26,32H,5-20,22,24-25H2,1-4H3
InChIKeyXFBPLFFEZVVMDA-UHFFFAOYSA-N
XLogP9.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.77
LogP ≤ 59.43
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

decyl 3-[4-hydroxy-3-(2-methylhexan-2-yl)phenyl]propanoate
CID 175293539
tetradecyl 3-[4-hydroxy-3-(2-methylpentan-2-yl)phenyl]propanoate
CID 174774629
octadecyl 3-[4-hydroxy-3-(2-methylhexan-2-yl)phenyl]propanoate
CID 174774624
methane;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88503135
[2-tert-butyl-4-(3-dodecoxy-3-oxopropyl)phenyl]-trihydroxyphosphanium
CID 67944630
tetradecyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 118862021
2,6-ditert-butyl-4-methylphenol;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88606677
pentadecyl 3-(3-tert-butyl-5-ethyl-4-hydroxyphenyl)propanoate
CID 118862212
octyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol
CID 158452826
octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol
CID 22445844
dodecyl 3-(5-tert-butyl-4-hydroxy-2-methylphenyl)propanoate
CID 21446624
butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane
CID 160740972

Frequently Asked Questions

What is the IUPAC name of octadecyl 3-(3-tert-butyl-4-hydroxyphenyl)propanoate?
The IUPAC name of octadecyl 3-(3-tert-butyl-4-hydroxyphenyl)propanoate (CID 19979679) is octadecyl 3-(3-tert-butyl-4-hydroxyphenyl)propanoate.
What is the SMILES notation for octadecyl 3-(3-tert-butyl-4-hydroxyphenyl)propanoate?
The canonical SMILES for octadecyl 3-(3-tert-butyl-4-hydroxyphenyl)propanoate is CCCCCCCCCCCCCCCCCCOC(=O)CCc1ccc(O)c(C(C)(C)C)c1.
What is the InChIKey of octadecyl 3-(3-tert-butyl-4-hydroxyphenyl)propanoate?
The InChIKey is XFBPLFFEZVVMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-34-30(33)24-22-27-21-23-29(32)28(26-27)31(2,3)4/h21,23,26,32H,5-20,22,24-25H2,1-4H3.
What are the key properties of octadecyl 3-(3-tert-butyl-4-hydroxyphenyl)propanoate?
octadecyl 3-(3-tert-butyl-4-hydroxyphenyl)propanoate has a molecular weight of 474.77 g/mol, XLogP of 9.43, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 3-(3-tert-butyl-4-hydroxyphenyl)propanoate is sourced from PubChem (CID 19979679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).