[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] benzoate

C22H20O5 — CID 10808757

IUPAC[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] benzoate
SMILESCC(C)(COC(=O)c1ccccc1)CC1=C(O)c2ccccc2C(=O)C1=O
InChIInChI=1S/C22H20O5/c1-22(2,13-27-21(26)14-8-4-3-5-9-14)12-17-18(23)15-10-6-7-11-16(15)19(24)20(17)25/h3-11,23H,12-13H2,1-2H3
InChIKeyIEHVESOICXKEAC-UHFFFAOYSA-N
MW364.40 g/mol
LogP3.99
Rot. Bonds5

About [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] benzoate

[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] benzoate (PubChem CID 10808757) has the molecular formula C22H20O5 and a molecular weight of 364.40 g/mol. Its IUPAC name is [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] benzoate.

Molecular Properties

Compound Name[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] benzoate
PubChem CID10808757
Molecular FormulaC22H20O5
Molecular Weight364.40 g/mol
Exact Mass364.13
IUPAC Name[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] benzoate
SMILESCC(C)(COC(=O)c1ccccc1)CC1=C(O)c2ccccc2C(=O)C1=O
InChIInChI=1S/C22H20O5/c1-22(2,13-27-21(26)14-8-4-3-5-9-14)12-17-18(23)15-10-6-7-11-16(15)19(24)20(17)25/h3-11,23H,12-13H2,1-2H3
InChIKeyIEHVESOICXKEAC-UHFFFAOYSA-N
XLogP3.99
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] benzoate?
The IUPAC name of [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] benzoate (CID 10808757) is [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] benzoate.
What is the SMILES notation for [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] benzoate?
The canonical SMILES for [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] benzoate is CC(C)(COC(=O)c1ccccc1)CC1=C(O)c2ccccc2C(=O)C1=O.
What is the InChIKey of [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] benzoate?
The InChIKey is IEHVESOICXKEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O5/c1-22(2,13-27-21(26)14-8-4-3-5-9-14)12-17-18(23)15-10-6-7-11-16(15)19(24)20(17)25/h3-11,23H,12-13H2,1-2H3.
What are the key properties of [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] benzoate?
[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] benzoate has a molecular weight of 364.40 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] benzoate is sourced from PubChem (CID 10808757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).