hexadecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate

C27H46O3 — CID 118862125

IUPAChexadecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCc1cc(C)c(O)c(C)c1
InChIInChI=1S/C27H46O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-30-26(28)19-18-25-21-23(2)27(29)24(3)22-25/h21-22,29H,4-20H2,1-3H3
InChIKeyHLAKCORFEMLGMZ-UHFFFAOYSA-N
MW418.66 g/mol
LogP7.97
Rot. Bonds18

About hexadecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate

hexadecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate (PubChem CID 118862125) has the molecular formula C27H46O3 and a molecular weight of 418.66 g/mol. Its IUPAC name is hexadecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate.

Molecular Properties

Compound Namehexadecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate
PubChem CID118862125
Molecular FormulaC27H46O3
Molecular Weight418.66 g/mol
Exact Mass418.34
IUPAC Namehexadecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCc1cc(C)c(O)c(C)c1
InChIInChI=1S/C27H46O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-30-26(28)19-18-25-21-23(2)27(29)24(3)22-25/h21-22,29H,4-20H2,1-3H3
InChIKeyHLAKCORFEMLGMZ-UHFFFAOYSA-N
XLogP7.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.66
LogP ≤ 57.97
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

tetradecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate
CID 118862030
octyl 4-(4-hydroxy-3,5-dimethylphenyl)butanoate
CID 67623426
2-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4,6-dimethylphenol;octadecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate
CID 91018699
[10-(4-hydroxy-3,5-dimethylphenyl)-8-oxodecyl] 3-(4-hydroxy-3,5-dimethylphenyl)propanoate
CID 20678205
tetradecyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 118862021
octadecyl 3-(3,5-dibutyl-4-hydroxyphenyl)propanoate
CID 22015149
3-methylsulfanylpropyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate
CID 175627944
methane;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88503135
2,6-ditert-butyl-4-methylphenol;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88606677
nonyl 3-(5-tert-butyl-2-hydroxy-3-methylphenyl)propanoate
CID 151261849
octadecyl 2-sulfanylacetate;2,4,6-trimethylphenol
CID 87969151
2-[2-[2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethoxy]ethoxy]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;2-[2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethoxy]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;10-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]decyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 159472102

Frequently Asked Questions

What is the IUPAC name of hexadecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate?
The IUPAC name of hexadecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate (CID 118862125) is hexadecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate.
What is the SMILES notation for hexadecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate?
The canonical SMILES for hexadecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate is CCCCCCCCCCCCCCCCOC(=O)CCc1cc(C)c(O)c(C)c1.
What is the InChIKey of hexadecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate?
The InChIKey is HLAKCORFEMLGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-30-26(28)19-18-25-21-23(2)27(29)24(3)22-25/h21-22,29H,4-20H2,1-3H3.
What are the key properties of hexadecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate?
hexadecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate has a molecular weight of 418.66 g/mol, XLogP of 7.97, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate is sourced from PubChem (CID 118862125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).