1-methoxycarbonyl-5,5-dimethyl-8-oxo-6,7-dihydronaphthalene-2-carboxylic acid

C15H16O5 — CID 11521935

IUPAC1-methoxycarbonyl-5,5-dimethyl-8-oxo-6,7-dihydronaphthalene-2-carboxylic acid
SMILESCOC(=O)c1c(C(=O)O)ccc2c1C(=O)CCC2(C)C
InChIInChI=1S/C15H16O5/c1-15(2)7-6-10(16)12-9(15)5-4-8(13(17)18)11(12)14(19)20-3/h4-5H,6-7H2,1-3H3,(H,17,18)
InChIKeyILTRASGKEHNDAX-UHFFFAOYSA-N
MW276.29 g/mol
LogP2.43
Rot. Bonds2

About 1-methoxycarbonyl-5,5-dimethyl-8-oxo-6,7-dihydronaphthalene-2-carboxylic acid

1-methoxycarbonyl-5,5-dimethyl-8-oxo-6,7-dihydronaphthalene-2-carboxylic acid (PubChem CID 11521935) has the molecular formula C15H16O5 and a molecular weight of 276.29 g/mol. Its IUPAC name is 1-methoxycarbonyl-5,5-dimethyl-8-oxo-6,7-dihydronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name1-methoxycarbonyl-5,5-dimethyl-8-oxo-6,7-dihydronaphthalene-2-carboxylic acid
PubChem CID11521935
Molecular FormulaC15H16O5
Molecular Weight276.29 g/mol
Exact Mass276.10
IUPAC Name1-methoxycarbonyl-5,5-dimethyl-8-oxo-6,7-dihydronaphthalene-2-carboxylic acid
SMILESCOC(=O)c1c(C(=O)O)ccc2c1C(=O)CCC2(C)C
InChIInChI=1S/C15H16O5/c1-15(2)7-6-10(16)12-9(15)5-4-8(13(17)18)11(12)14(19)20-3/h4-5H,6-7H2,1-3H3,(H,17,18)
InChIKeyILTRASGKEHNDAX-UHFFFAOYSA-N
XLogP2.43
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methoxycarbonyl-5,5-dimethyl-8-oxo-6,7-dihydronaphthalene-2-carboxylic acid?
The IUPAC name of 1-methoxycarbonyl-5,5-dimethyl-8-oxo-6,7-dihydronaphthalene-2-carboxylic acid (CID 11521935) is 1-methoxycarbonyl-5,5-dimethyl-8-oxo-6,7-dihydronaphthalene-2-carboxylic acid.
What is the SMILES notation for 1-methoxycarbonyl-5,5-dimethyl-8-oxo-6,7-dihydronaphthalene-2-carboxylic acid?
The canonical SMILES for 1-methoxycarbonyl-5,5-dimethyl-8-oxo-6,7-dihydronaphthalene-2-carboxylic acid is COC(=O)c1c(C(=O)O)ccc2c1C(=O)CCC2(C)C.
What is the InChIKey of 1-methoxycarbonyl-5,5-dimethyl-8-oxo-6,7-dihydronaphthalene-2-carboxylic acid?
The InChIKey is ILTRASGKEHNDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O5/c1-15(2)7-6-10(16)12-9(15)5-4-8(13(17)18)11(12)14(19)20-3/h4-5H,6-7H2,1-3H3,(H,17,18).
What are the key properties of 1-methoxycarbonyl-5,5-dimethyl-8-oxo-6,7-dihydronaphthalene-2-carboxylic acid?
1-methoxycarbonyl-5,5-dimethyl-8-oxo-6,7-dihydronaphthalene-2-carboxylic acid has a molecular weight of 276.29 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxycarbonyl-5,5-dimethyl-8-oxo-6,7-dihydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 11521935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).