decyl 3-[4-hydroxy-3-(2-methylhexan-2-yl)phenyl]propanoate

C26H44O3 — CID 175293539

IUPACdecyl 3-[4-hydroxy-3-(2-methylhexan-2-yl)phenyl]propanoate
SMILESCCCCCCCCCCOC(=O)CCc1ccc(O)c(C(C)(C)CCCC)c1
InChIInChI=1S/C26H44O3/c1-5-7-9-10-11-12-13-14-20-29-25(28)18-16-22-15-17-24(27)23(21-22)26(3,4)19-8-6-2/h15,17,21,27H,5-14,16,18-20H2,1-4H3
InChIKeyVGWUMZONKJILDS-UHFFFAOYSA-N
MW404.64 g/mol
LogP7.48
Rot. Bonds16

About decyl 3-[4-hydroxy-3-(2-methylhexan-2-yl)phenyl]propanoate

decyl 3-[4-hydroxy-3-(2-methylhexan-2-yl)phenyl]propanoate (PubChem CID 175293539) has the molecular formula C26H44O3 and a molecular weight of 404.64 g/mol. Its IUPAC name is decyl 3-[4-hydroxy-3-(2-methylhexan-2-yl)phenyl]propanoate.

Molecular Properties

Compound Namedecyl 3-[4-hydroxy-3-(2-methylhexan-2-yl)phenyl]propanoate
PubChem CID175293539
Molecular FormulaC26H44O3
Molecular Weight404.64 g/mol
Exact Mass404.33
IUPAC Namedecyl 3-[4-hydroxy-3-(2-methylhexan-2-yl)phenyl]propanoate
SMILESCCCCCCCCCCOC(=O)CCc1ccc(O)c(C(C)(C)CCCC)c1
InChIInChI=1S/C26H44O3/c1-5-7-9-10-11-12-13-14-20-29-25(28)18-16-22-15-17-24(27)23(21-22)26(3,4)19-8-6-2/h15,17,21,27H,5-14,16,18-20H2,1-4H3
InChIKeyVGWUMZONKJILDS-UHFFFAOYSA-N
XLogP7.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.64
LogP ≤ 57.48
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

octadecyl 3-[4-hydroxy-3-(2-methylhexan-2-yl)phenyl]propanoate
CID 174774624
tetradecyl 3-[4-hydroxy-3-(2-methylpentan-2-yl)phenyl]propanoate
CID 174774629
octadecyl 3-(3-tert-butyl-4-hydroxyphenyl)propanoate
CID 19979679
hexyl 2-[4-hydroxy-3-(2-methylbutan-2-yl)phenyl]acetate
CID 174435371
[2-tert-butyl-4-(3-dodecoxy-3-oxopropyl)phenyl]-trihydroxyphosphanium
CID 67944630
methane;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88503135
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
tetradecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate
CID 118862030

Frequently Asked Questions

What is the IUPAC name of decyl 3-[4-hydroxy-3-(2-methylhexan-2-yl)phenyl]propanoate?
The IUPAC name of decyl 3-[4-hydroxy-3-(2-methylhexan-2-yl)phenyl]propanoate (CID 175293539) is decyl 3-[4-hydroxy-3-(2-methylhexan-2-yl)phenyl]propanoate.
What is the SMILES notation for decyl 3-[4-hydroxy-3-(2-methylhexan-2-yl)phenyl]propanoate?
The canonical SMILES for decyl 3-[4-hydroxy-3-(2-methylhexan-2-yl)phenyl]propanoate is CCCCCCCCCCOC(=O)CCc1ccc(O)c(C(C)(C)CCCC)c1.
What is the InChIKey of decyl 3-[4-hydroxy-3-(2-methylhexan-2-yl)phenyl]propanoate?
The InChIKey is VGWUMZONKJILDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O3/c1-5-7-9-10-11-12-13-14-20-29-25(28)18-16-22-15-17-24(27)23(21-22)26(3,4)19-8-6-2/h15,17,21,27H,5-14,16,18-20H2,1-4H3.
What are the key properties of decyl 3-[4-hydroxy-3-(2-methylhexan-2-yl)phenyl]propanoate?
decyl 3-[4-hydroxy-3-(2-methylhexan-2-yl)phenyl]propanoate has a molecular weight of 404.64 g/mol, XLogP of 7.48, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 3-[4-hydroxy-3-(2-methylhexan-2-yl)phenyl]propanoate is sourced from PubChem (CID 175293539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).