(3-tert-butyl-4-hydroxy-5-methylphenyl) tetradecanoate

C25H42O3 — CID 91274916

IUPAC(3-tert-butyl-4-hydroxy-5-methylphenyl) tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)Oc1cc(C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C25H42O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-23(26)28-21-18-20(2)24(27)22(19-21)25(3,4)5/h18-19,27H,6-17H2,1-5H3
InChIKeyRRXKAQQJEVWQQJ-UHFFFAOYSA-N
MW390.61 g/mol
LogP7.60
Rot. Bonds13

About (3-tert-butyl-4-hydroxy-5-methylphenyl) tetradecanoate

(3-tert-butyl-4-hydroxy-5-methylphenyl) tetradecanoate (PubChem CID 91274916) has the molecular formula C25H42O3 and a molecular weight of 390.61 g/mol. Its IUPAC name is (3-tert-butyl-4-hydroxy-5-methylphenyl) tetradecanoate.

Molecular Properties

Compound Name(3-tert-butyl-4-hydroxy-5-methylphenyl) tetradecanoate
PubChem CID91274916
Molecular FormulaC25H42O3
Molecular Weight390.61 g/mol
Exact Mass390.31
IUPAC Name(3-tert-butyl-4-hydroxy-5-methylphenyl) tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)Oc1cc(C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C25H42O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-23(26)28-21-18-20(2)24(27)22(19-21)25(3,4)5/h18-19,27H,6-17H2,1-5H3
InChIKeyRRXKAQQJEVWQQJ-UHFFFAOYSA-N
XLogP7.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.61
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3,5-ditert-butyl-4-hydroxyphenyl) octanoate
CID 90808029
[3,5-ditert-butyl-4-(2,6-ditert-butyl-4-henicosanoyloxyphenoxy)carbonyloxyphenyl] henicosanoate
CID 175426052
[3,5-di(octanoyloxy)phenyl] octanoate
CID 89239822
(3,5-ditert-butyl-2-hydroxyphenyl) dodecanoate
CID 174769524
(3,5-ditert-butyl-2-hydroxyphenyl) decanoate
CID 174769108
2,3-bis[2-(3,5-ditert-butyl-4-hydroxyphenoxy)-2-oxoethoxy]propyl octadecanoate
CID 87081826
(3-heptanoyloxy-5-methylphenyl) heptanoate;(3-hexanoyloxy-5-methylphenyl) hexanoate
CID 177246744
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl octadecanoate
CID 19613985
(3,4-dimethylphenyl) octanoate
CID 91711444
(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl dodecanoate
CID 86734281
(3,5-ditert-butyl-4-hydroxyphenyl) 2-ethyloctanoate
CID 175259440
2-[2-[7-(3-tert-butyl-4-hydroxy-5-methylphenyl)heptanoyloxy]ethoxy]ethyl octadecanoate
CID 22766610

Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-4-hydroxy-5-methylphenyl) tetradecanoate?
The IUPAC name of (3-tert-butyl-4-hydroxy-5-methylphenyl) tetradecanoate (CID 91274916) is (3-tert-butyl-4-hydroxy-5-methylphenyl) tetradecanoate.
What is the SMILES notation for (3-tert-butyl-4-hydroxy-5-methylphenyl) tetradecanoate?
The canonical SMILES for (3-tert-butyl-4-hydroxy-5-methylphenyl) tetradecanoate is CCCCCCCCCCCCCC(=O)Oc1cc(C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of (3-tert-butyl-4-hydroxy-5-methylphenyl) tetradecanoate?
The InChIKey is RRXKAQQJEVWQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-23(26)28-21-18-20(2)24(27)22(19-21)25(3,4)5/h18-19,27H,6-17H2,1-5H3.
What are the key properties of (3-tert-butyl-4-hydroxy-5-methylphenyl) tetradecanoate?
(3-tert-butyl-4-hydroxy-5-methylphenyl) tetradecanoate has a molecular weight of 390.61 g/mol, XLogP of 7.60, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-4-hydroxy-5-methylphenyl) tetradecanoate is sourced from PubChem (CID 91274916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).