(2-tert-butyl-4-hydroxy-5-methylphenyl) pentanoate

C16H24O3 — CID 175594196

IUPAC(2-tert-butyl-4-hydroxy-5-methylphenyl) pentanoate
SMILESCCCCC(=O)Oc1cc(C)c(O)cc1C(C)(C)C
InChIInChI=1S/C16H24O3/c1-6-7-8-15(18)19-14-9-11(2)13(17)10-12(14)16(3,4)5/h9-10,17H,6-8H2,1-5H3
InChIKeyVXXFPLOOUKGNMN-UHFFFAOYSA-N
MW264.36 g/mol
LogP4.09
Rot. Bonds4

About (2-tert-butyl-4-hydroxy-5-methylphenyl) pentanoate

(2-tert-butyl-4-hydroxy-5-methylphenyl) pentanoate (PubChem CID 175594196) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is (2-tert-butyl-4-hydroxy-5-methylphenyl) pentanoate.

Molecular Properties

Compound Name(2-tert-butyl-4-hydroxy-5-methylphenyl) pentanoate
PubChem CID175594196
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name(2-tert-butyl-4-hydroxy-5-methylphenyl) pentanoate
SMILESCCCCC(=O)Oc1cc(C)c(O)cc1C(C)(C)C
InChIInChI=1S/C16H24O3/c1-6-7-8-15(18)19-14-9-11(2)13(17)10-12(14)16(3,4)5/h9-10,17H,6-8H2,1-5H3
InChIKeyVXXFPLOOUKGNMN-UHFFFAOYSA-N
XLogP4.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-tert-butyl-4-[5-tert-butyl-2-methyl-4-(3-octadecylsulfanylpropanoyloxy)phenyl]sulfanyl-5-methylphenyl] 3-octadecylsulfanylpropanoate
CID 118042625
(2-tert-butyl-5-methyl-4-sulfanylphenyl) 3-tetradecylsulfanylpropanoate
CID 174701215
(3,5-ditert-butyl-2-hydroxyphenyl) dodecanoate
CID 174769524
(3-tert-butyl-4-hydroxy-5-methylphenyl) tetradecanoate
CID 91274916
(3,5-ditert-butyl-2-hydroxyphenyl) decanoate
CID 174769108
(3,5-ditert-butyl-4-hydroxyphenyl) octanoate
CID 90808029
[4-[(3-tert-butyl-4-hydroxyphenyl)diazenyl]phenyl] pentanoate
CID 136634779
(3,5-dihydroxyphenyl) pentanoate
CID 67920605
tris(2-tert-butyl-4-hydroxy-5-methylphenyl) phosphite
CID 175167608
5-tert-butyl-4-ethyl-2-methylphenol
CID 142192089
[4-(4-hydroxy-2,5-dimethylphenyl)-2,5-dimethylphenyl] 3-dodecylsulfanylpropanoate
CID 129059063
(2-amino-3-hydroxyphenyl) pentanoate
CID 57028782

Frequently Asked Questions

What is the IUPAC name of (2-tert-butyl-4-hydroxy-5-methylphenyl) pentanoate?
The IUPAC name of (2-tert-butyl-4-hydroxy-5-methylphenyl) pentanoate (CID 175594196) is (2-tert-butyl-4-hydroxy-5-methylphenyl) pentanoate.
What is the SMILES notation for (2-tert-butyl-4-hydroxy-5-methylphenyl) pentanoate?
The canonical SMILES for (2-tert-butyl-4-hydroxy-5-methylphenyl) pentanoate is CCCCC(=O)Oc1cc(C)c(O)cc1C(C)(C)C.
What is the InChIKey of (2-tert-butyl-4-hydroxy-5-methylphenyl) pentanoate?
The InChIKey is VXXFPLOOUKGNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c1-6-7-8-15(18)19-14-9-11(2)13(17)10-12(14)16(3,4)5/h9-10,17H,6-8H2,1-5H3.
What are the key properties of (2-tert-butyl-4-hydroxy-5-methylphenyl) pentanoate?
(2-tert-butyl-4-hydroxy-5-methylphenyl) pentanoate has a molecular weight of 264.36 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butyl-4-hydroxy-5-methylphenyl) pentanoate is sourced from PubChem (CID 175594196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).