ethyl 6-bromo-1-hydroxy-4,4-dimethyl-3-oxonaphthalene-2-carboxylate

C15H15BrO4 — CID 67099405

IUPACethyl 6-bromo-1-hydroxy-4,4-dimethyl-3-oxonaphthalene-2-carboxylate
SMILESCCOC(=O)C1=C(O)c2ccc(Br)cc2C(C)(C)C1=O
InChIInChI=1S/C15H15BrO4/c1-4-20-14(19)11-12(17)9-6-5-8(16)7-10(9)15(2,3)13(11)18/h5-7,17H,4H2,1-3H3
InChIKeyHTENJTWAMNZHAV-UHFFFAOYSA-N
MW339.19 g/mol
LogP3.14
Rot. Bonds2

About ethyl 6-bromo-1-hydroxy-4,4-dimethyl-3-oxonaphthalene-2-carboxylate

ethyl 6-bromo-1-hydroxy-4,4-dimethyl-3-oxonaphthalene-2-carboxylate (PubChem CID 67099405) has the molecular formula C15H15BrO4 and a molecular weight of 339.19 g/mol. Its IUPAC name is ethyl 6-bromo-1-hydroxy-4,4-dimethyl-3-oxonaphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-1-hydroxy-4,4-dimethyl-3-oxonaphthalene-2-carboxylate
PubChem CID67099405
Molecular FormulaC15H15BrO4
Molecular Weight339.19 g/mol
Exact Mass338.02
IUPAC Nameethyl 6-bromo-1-hydroxy-4,4-dimethyl-3-oxonaphthalene-2-carboxylate
SMILESCCOC(=O)C1=C(O)c2ccc(Br)cc2C(C)(C)C1=O
InChIInChI=1S/C15H15BrO4/c1-4-20-14(19)11-12(17)9-6-5-8(16)7-10(9)15(2,3)13(11)18/h5-7,17H,4H2,1-3H3
InChIKeyHTENJTWAMNZHAV-UHFFFAOYSA-N
XLogP3.14
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-1-hydroxy-4,4-dimethyl-3-oxonaphthalene-2-carboxylate?
The IUPAC name of ethyl 6-bromo-1-hydroxy-4,4-dimethyl-3-oxonaphthalene-2-carboxylate (CID 67099405) is ethyl 6-bromo-1-hydroxy-4,4-dimethyl-3-oxonaphthalene-2-carboxylate.
What is the SMILES notation for ethyl 6-bromo-1-hydroxy-4,4-dimethyl-3-oxonaphthalene-2-carboxylate?
The canonical SMILES for ethyl 6-bromo-1-hydroxy-4,4-dimethyl-3-oxonaphthalene-2-carboxylate is CCOC(=O)C1=C(O)c2ccc(Br)cc2C(C)(C)C1=O.
What is the InChIKey of ethyl 6-bromo-1-hydroxy-4,4-dimethyl-3-oxonaphthalene-2-carboxylate?
The InChIKey is HTENJTWAMNZHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrO4/c1-4-20-14(19)11-12(17)9-6-5-8(16)7-10(9)15(2,3)13(11)18/h5-7,17H,4H2,1-3H3.
What are the key properties of ethyl 6-bromo-1-hydroxy-4,4-dimethyl-3-oxonaphthalene-2-carboxylate?
ethyl 6-bromo-1-hydroxy-4,4-dimethyl-3-oxonaphthalene-2-carboxylate has a molecular weight of 339.19 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-1-hydroxy-4,4-dimethyl-3-oxonaphthalene-2-carboxylate is sourced from PubChem (CID 67099405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).