(5,5-dihydroxy-3,3,4,4-tetramethylpentyl) 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

C26H44O5 — CID 57264386

IUPAC(5,5-dihydroxy-3,3,4,4-tetramethylpentyl) 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
SMILESCC(C)(C)c1cc(CCC(=O)OCCC(C)(C)C(C)(C)C(O)O)cc(C(C)(C)C)c1O
InChIInChI=1S/C26H44O5/c1-23(2,3)18-15-17(16-19(21(18)28)24(4,5)6)11-12-20(27)31-14-13-25(7,8)26(9,10)22(29)30/h15-16,22,28-30H,11-14H2,1-10H3
InChIKeyXPBXLXDGGMHBBK-UHFFFAOYSA-N
MW436.63 g/mol
LogP5.22
Rot. Bonds8

About (5,5-dihydroxy-3,3,4,4-tetramethylpentyl) 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

(5,5-dihydroxy-3,3,4,4-tetramethylpentyl) 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (PubChem CID 57264386) has the molecular formula C26H44O5 and a molecular weight of 436.63 g/mol. Its IUPAC name is (5,5-dihydroxy-3,3,4,4-tetramethylpentyl) 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Name(5,5-dihydroxy-3,3,4,4-tetramethylpentyl) 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
PubChem CID57264386
Molecular FormulaC26H44O5
Molecular Weight436.63 g/mol
Exact Mass436.32
IUPAC Name(5,5-dihydroxy-3,3,4,4-tetramethylpentyl) 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
SMILESCC(C)(C)c1cc(CCC(=O)OCCC(C)(C)C(C)(C)C(O)O)cc(C(C)(C)C)c1O
InChIInChI=1S/C26H44O5/c1-23(2,3)18-15-17(16-19(21(18)28)24(4,5)6)11-12-20(27)31-14-13-25(7,8)26(9,10)22(29)30/h15-16,22,28-30H,11-14H2,1-10H3
InChIKeyXPBXLXDGGMHBBK-UHFFFAOYSA-N
XLogP5.22
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.63
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 129256624
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 159165409
3-bromopropyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 172554601
2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl-trimethylazanium iodide
CID 12988676
butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane
CID 160740972
[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]propyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane
CID 161430473
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phosphane
CID 175291494
2-phenylethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 19379177
methyl 3-[3-tert-butyl-5-[5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2-methylpentan-2-yl]-4-hydroxyphenyl]propanoate
CID 166737137
[3-[3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoyloxy]-3-methylbutyl] 3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoate
CID 91272365
methane;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88503135
2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;ethene;formaldehyde
CID 158902854

Frequently Asked Questions

What is the IUPAC name of (5,5-dihydroxy-3,3,4,4-tetramethylpentyl) 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The IUPAC name of (5,5-dihydroxy-3,3,4,4-tetramethylpentyl) 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (CID 57264386) is (5,5-dihydroxy-3,3,4,4-tetramethylpentyl) 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.
What is the SMILES notation for (5,5-dihydroxy-3,3,4,4-tetramethylpentyl) 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The canonical SMILES for (5,5-dihydroxy-3,3,4,4-tetramethylpentyl) 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is CC(C)(C)c1cc(CCC(=O)OCCC(C)(C)C(C)(C)C(O)O)cc(C(C)(C)C)c1O.
What is the InChIKey of (5,5-dihydroxy-3,3,4,4-tetramethylpentyl) 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The InChIKey is XPBXLXDGGMHBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O5/c1-23(2,3)18-15-17(16-19(21(18)28)24(4,5)6)11-12-20(27)31-14-13-25(7,8)26(9,10)22(29)30/h15-16,22,28-30H,11-14H2,1-10H3.
What are the key properties of (5,5-dihydroxy-3,3,4,4-tetramethylpentyl) 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
(5,5-dihydroxy-3,3,4,4-tetramethylpentyl) 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate has a molecular weight of 436.63 g/mol, XLogP of 5.22, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-dihydroxy-3,3,4,4-tetramethylpentyl) 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is sourced from PubChem (CID 57264386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).