octyl 4-(4-hydroxy-3,5-dimethylphenyl)butanoate

C20H32O3 — CID 67623426

IUPACoctyl 4-(4-hydroxy-3,5-dimethylphenyl)butanoate
SMILESCCCCCCCCOC(=O)CCCc1cc(C)c(O)c(C)c1
InChIInChI=1S/C20H32O3/c1-4-5-6-7-8-9-13-23-19(21)12-10-11-18-14-16(2)20(22)17(3)15-18/h14-15,22H,4-13H2,1-3H3
InChIKeyOVKMMAOCMMYPMW-UHFFFAOYSA-N
MW320.47 g/mol
LogP5.24
Rot. Bonds11

About octyl 4-(4-hydroxy-3,5-dimethylphenyl)butanoate

octyl 4-(4-hydroxy-3,5-dimethylphenyl)butanoate (PubChem CID 67623426) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is octyl 4-(4-hydroxy-3,5-dimethylphenyl)butanoate.

Molecular Properties

Compound Nameoctyl 4-(4-hydroxy-3,5-dimethylphenyl)butanoate
PubChem CID67623426
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Nameoctyl 4-(4-hydroxy-3,5-dimethylphenyl)butanoate
SMILESCCCCCCCCOC(=O)CCCc1cc(C)c(O)c(C)c1
InChIInChI=1S/C20H32O3/c1-4-5-6-7-8-9-13-23-19(21)12-10-11-18-14-16(2)20(22)17(3)15-18/h14-15,22H,4-13H2,1-3H3
InChIKeyOVKMMAOCMMYPMW-UHFFFAOYSA-N
XLogP5.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.47
LogP ≤ 55.24
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

hexadecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate
CID 118862125
tetradecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate
CID 118862030
2-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4,6-dimethylphenol;octadecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate
CID 91018699
tetradecyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 118862021
[10-(4-hydroxy-3,5-dimethylphenyl)-8-oxodecyl] 3-(4-hydroxy-3,5-dimethylphenyl)propanoate
CID 20678205
butyl 4-(4-hydroxy-3-methylphenyl)butanoate
CID 174757530
2-[2-[7-(3-tert-butyl-4-hydroxy-5-methylphenyl)heptanoyloxy]ethoxy]ethyl octadecanoate
CID 22766610
octadecyl 3-(3,5-dibutyl-4-hydroxyphenyl)propanoate
CID 22015149
octadecyl 2-sulfanylacetate;2,4,6-trimethylphenol
CID 87969151
2,6-dimethyl-4-octadecylphenol
CID 66619575
4-hexatriacontyl-2,6-dimethylphenol
CID 71335537
3-methylsulfanylpropyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate
CID 175627944

Frequently Asked Questions

What is the IUPAC name of octyl 4-(4-hydroxy-3,5-dimethylphenyl)butanoate?
The IUPAC name of octyl 4-(4-hydroxy-3,5-dimethylphenyl)butanoate (CID 67623426) is octyl 4-(4-hydroxy-3,5-dimethylphenyl)butanoate.
What is the SMILES notation for octyl 4-(4-hydroxy-3,5-dimethylphenyl)butanoate?
The canonical SMILES for octyl 4-(4-hydroxy-3,5-dimethylphenyl)butanoate is CCCCCCCCOC(=O)CCCc1cc(C)c(O)c(C)c1.
What is the InChIKey of octyl 4-(4-hydroxy-3,5-dimethylphenyl)butanoate?
The InChIKey is OVKMMAOCMMYPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3/c1-4-5-6-7-8-9-13-23-19(21)12-10-11-18-14-16(2)20(22)17(3)15-18/h14-15,22H,4-13H2,1-3H3.
What are the key properties of octyl 4-(4-hydroxy-3,5-dimethylphenyl)butanoate?
octyl 4-(4-hydroxy-3,5-dimethylphenyl)butanoate has a molecular weight of 320.47 g/mol, XLogP of 5.24, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 4-(4-hydroxy-3,5-dimethylphenyl)butanoate is sourced from PubChem (CID 67623426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).