[2,3,5,6-tetrakis(2-hydroxybutan-2-yl)phenyl] acetate

C24H40O6 — CID 59095330

IUPAC[2,3,5,6-tetrakis(2-hydroxybutan-2-yl)phenyl] acetate
SMILESCCC(C)(O)c1cc(C(C)(O)CC)c(C(C)(O)CC)c(OC(C)=O)c1C(C)(O)CC
InChIInChI=1S/C24H40O6/c1-10-21(6,26)16-14-17(22(7,27)11-2)19(24(9,29)13-4)20(30-15(5)25)18(16)23(8,28)12-3/h14,26-29H,10-13H2,1-9H3
InChIKeyUPHFBVHYIJBLNK-UHFFFAOYSA-N
MW424.58 g/mol
LogP4.08
Rot. Bonds9

About [2,3,5,6-tetrakis(2-hydroxybutan-2-yl)phenyl] acetate

[2,3,5,6-tetrakis(2-hydroxybutan-2-yl)phenyl] acetate (PubChem CID 59095330) has the molecular formula C24H40O6 and a molecular weight of 424.58 g/mol. Its IUPAC name is [2,3,5,6-tetrakis(2-hydroxybutan-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[2,3,5,6-tetrakis(2-hydroxybutan-2-yl)phenyl] acetate
PubChem CID59095330
Molecular FormulaC24H40O6
Molecular Weight424.58 g/mol
Exact Mass424.28
IUPAC Name[2,3,5,6-tetrakis(2-hydroxybutan-2-yl)phenyl] acetate
SMILESCCC(C)(O)c1cc(C(C)(O)CC)c(C(C)(O)CC)c(OC(C)=O)c1C(C)(O)CC
InChIInChI=1S/C24H40O6/c1-10-21(6,26)16-14-17(22(7,27)11-2)19(24(9,29)13-4)20(30-15(5)25)18(16)23(8,28)12-3/h14,26-29H,10-13H2,1-9H3
InChIKeyUPHFBVHYIJBLNK-UHFFFAOYSA-N
XLogP4.08
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.58
LogP ≤ 54.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,3,5,6-tetrakis(2-hydroxybutan-2-yl)phenyl] acetate?
The IUPAC name of [2,3,5,6-tetrakis(2-hydroxybutan-2-yl)phenyl] acetate (CID 59095330) is [2,3,5,6-tetrakis(2-hydroxybutan-2-yl)phenyl] acetate.
What is the SMILES notation for [2,3,5,6-tetrakis(2-hydroxybutan-2-yl)phenyl] acetate?
The canonical SMILES for [2,3,5,6-tetrakis(2-hydroxybutan-2-yl)phenyl] acetate is CCC(C)(O)c1cc(C(C)(O)CC)c(C(C)(O)CC)c(OC(C)=O)c1C(C)(O)CC.
What is the InChIKey of [2,3,5,6-tetrakis(2-hydroxybutan-2-yl)phenyl] acetate?
The InChIKey is UPHFBVHYIJBLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O6/c1-10-21(6,26)16-14-17(22(7,27)11-2)19(24(9,29)13-4)20(30-15(5)25)18(16)23(8,28)12-3/h14,26-29H,10-13H2,1-9H3.
What are the key properties of [2,3,5,6-tetrakis(2-hydroxybutan-2-yl)phenyl] acetate?
[2,3,5,6-tetrakis(2-hydroxybutan-2-yl)phenyl] acetate has a molecular weight of 424.58 g/mol, XLogP of 4.08, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,5,6-tetrakis(2-hydroxybutan-2-yl)phenyl] acetate is sourced from PubChem (CID 59095330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).