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

C19H22O5 — CID 45487173

IUPAC[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 2-methylpropanoate
SMILESCC(C)C(=O)OCC(C)(C)CC1=C(O)c2ccccc2C(=O)C1=O
InChIInChI=1S/C19H22O5/c1-11(2)18(23)24-10-19(3,4)9-14-15(20)12-7-5-6-8-13(12)16(21)17(14)22/h5-8,11,20H,9-10H2,1-4H3
InChIKeyQMLKVIWBKWQIMN-UHFFFAOYSA-N
MW330.38 g/mol
LogP3.34
Rot. Bonds5

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

[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 2-methylpropanoate (PubChem CID 45487173) has the molecular formula C19H22O5 and a molecular weight of 330.38 g/mol. Its IUPAC name is [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 2-methylpropanoate.

Molecular Properties

Compound Name[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 2-methylpropanoate
PubChem CID45487173
Molecular FormulaC19H22O5
Molecular Weight330.38 g/mol
Exact Mass330.15
IUPAC Name[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 2-methylpropanoate
SMILESCC(C)C(=O)OCC(C)(C)CC1=C(O)c2ccccc2C(=O)C1=O
InChIInChI=1S/C19H22O5/c1-11(2)18(23)24-10-19(3,4)9-14-15(20)12-7-5-6-8-13(12)16(21)17(14)22/h5-8,11,20H,9-10H2,1-4H3
InChIKeyQMLKVIWBKWQIMN-UHFFFAOYSA-N
XLogP3.34
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.34
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] 2-methylpropanoate?
The IUPAC name of [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 2-methylpropanoate (CID 45487173) is [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 2-methylpropanoate.
What is the SMILES notation for [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 2-methylpropanoate?
The canonical SMILES for [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 2-methylpropanoate is CC(C)C(=O)OCC(C)(C)CC1=C(O)c2ccccc2C(=O)C1=O.
What is the InChIKey of [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 2-methylpropanoate?
The InChIKey is QMLKVIWBKWQIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O5/c1-11(2)18(23)24-10-19(3,4)9-14-15(20)12-7-5-6-8-13(12)16(21)17(14)22/h5-8,11,20H,9-10H2,1-4H3.
What are the key properties of [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 2-methylpropanoate?
[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 2-methylpropanoate has a molecular weight of 330.38 g/mol, XLogP of 3.34, 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] 2-methylpropanoate is sourced from PubChem (CID 45487173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).