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

C34H60O3 — CID 174774624

IUPACoctadecyl 3-[4-hydroxy-3-(2-methylhexan-2-yl)phenyl]propanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCc1ccc(O)c(C(C)(C)CCCC)c1
InChIInChI=1S/C34H60O3/c1-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28-37-33(36)26-24-30-23-25-32(35)31(29-30)34(3,4)27-8-6-2/h23,25,29,35H,5-22,24,26-28H2,1-4H3
InChIKeyKGQJFRTVADCLHL-UHFFFAOYSA-N
MW516.85 g/mol
LogP10.60
Rot. Bonds24

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

octadecyl 3-[4-hydroxy-3-(2-methylhexan-2-yl)phenyl]propanoate (PubChem CID 174774624) has the molecular formula C34H60O3 and a molecular weight of 516.85 g/mol. Its IUPAC name is octadecyl 3-[4-hydroxy-3-(2-methylhexan-2-yl)phenyl]propanoate.

Molecular Properties

Compound Nameoctadecyl 3-[4-hydroxy-3-(2-methylhexan-2-yl)phenyl]propanoate
PubChem CID174774624
Molecular FormulaC34H60O3
Molecular Weight516.85 g/mol
Exact Mass516.45
IUPAC Nameoctadecyl 3-[4-hydroxy-3-(2-methylhexan-2-yl)phenyl]propanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCc1ccc(O)c(C(C)(C)CCCC)c1
InChIInChI=1S/C34H60O3/c1-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28-37-33(36)26-24-30-23-25-32(35)31(29-30)34(3,4)27-8-6-2/h23,25,29,35H,5-22,24,26-28H2,1-4H3
InChIKeyKGQJFRTVADCLHL-UHFFFAOYSA-N
XLogP10.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.85
LogP ≤ 510.60
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

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-(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 octadecyl 3-[4-hydroxy-3-(2-methylhexan-2-yl)phenyl]propanoate?
The IUPAC name of octadecyl 3-[4-hydroxy-3-(2-methylhexan-2-yl)phenyl]propanoate (CID 174774624) is octadecyl 3-[4-hydroxy-3-(2-methylhexan-2-yl)phenyl]propanoate.
What is the SMILES notation for octadecyl 3-[4-hydroxy-3-(2-methylhexan-2-yl)phenyl]propanoate?
The canonical SMILES for octadecyl 3-[4-hydroxy-3-(2-methylhexan-2-yl)phenyl]propanoate is CCCCCCCCCCCCCCCCCCOC(=O)CCc1ccc(O)c(C(C)(C)CCCC)c1.
What is the InChIKey of octadecyl 3-[4-hydroxy-3-(2-methylhexan-2-yl)phenyl]propanoate?
The InChIKey is KGQJFRTVADCLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H60O3/c1-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28-37-33(36)26-24-30-23-25-32(35)31(29-30)34(3,4)27-8-6-2/h23,25,29,35H,5-22,24,26-28H2,1-4H3.
What are the key properties of octadecyl 3-[4-hydroxy-3-(2-methylhexan-2-yl)phenyl]propanoate?
octadecyl 3-[4-hydroxy-3-(2-methylhexan-2-yl)phenyl]propanoate has a molecular weight of 516.85 g/mol, XLogP of 10.60, 24 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 3-[4-hydroxy-3-(2-methylhexan-2-yl)phenyl]propanoate is sourced from PubChem (CID 174774624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).