1-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1,4-dihydronaphthalene-2-carboxylic acid

C16H18O4 — CID 101089297

IUPAC1-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1,4-dihydronaphthalene-2-carboxylic acid
SMILESCOC(=O)C(C)(C)C1C(C(=O)O)=CCc2ccccc21
InChIInChI=1S/C16H18O4/c1-16(2,15(19)20-3)13-11-7-5-4-6-10(11)8-9-12(13)14(17)18/h4-7,9,13H,8H2,1-3H3,(H,17,18)
InChIKeyHSQNZEWHKIIPDU-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.54
Rot. Bonds3

About 1-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1,4-dihydronaphthalene-2-carboxylic acid

1-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1,4-dihydronaphthalene-2-carboxylic acid (PubChem CID 101089297) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is 1-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1,4-dihydronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name1-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1,4-dihydronaphthalene-2-carboxylic acid
PubChem CID101089297
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name1-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1,4-dihydronaphthalene-2-carboxylic acid
SMILESCOC(=O)C(C)(C)C1C(C(=O)O)=CCc2ccccc21
InChIInChI=1S/C16H18O4/c1-16(2,15(19)20-3)13-11-7-5-4-6-10(11)8-9-12(13)14(17)18/h4-7,9,13H,8H2,1-3H3,(H,17,18)
InChIKeyHSQNZEWHKIIPDU-UHFFFAOYSA-N
XLogP2.54
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1,4-dihydronaphthalene-2-carboxylic acid?
The IUPAC name of 1-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1,4-dihydronaphthalene-2-carboxylic acid (CID 101089297) is 1-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1,4-dihydronaphthalene-2-carboxylic acid.
What is the SMILES notation for 1-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1,4-dihydronaphthalene-2-carboxylic acid?
The canonical SMILES for 1-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1,4-dihydronaphthalene-2-carboxylic acid is COC(=O)C(C)(C)C1C(C(=O)O)=CCc2ccccc21.
What is the InChIKey of 1-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1,4-dihydronaphthalene-2-carboxylic acid?
The InChIKey is HSQNZEWHKIIPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4/c1-16(2,15(19)20-3)13-11-7-5-4-6-10(11)8-9-12(13)14(17)18/h4-7,9,13H,8H2,1-3H3,(H,17,18).
What are the key properties of 1-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1,4-dihydronaphthalene-2-carboxylic acid?
1-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1,4-dihydronaphthalene-2-carboxylic acid has a molecular weight of 274.32 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1,4-dihydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 101089297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).