1-methoxy-4-methyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid

C13H16O3 — CID 116769560

IUPAC1-methoxy-4-methyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid
SMILESCOC1(C(=O)O)CCC(C)c2ccccc21
InChIInChI=1S/C13H16O3/c1-9-7-8-13(16-2,12(14)15)11-6-4-3-5-10(9)11/h3-6,9H,7-8H2,1-2H3,(H,14,15)
InChIKeyNKFCPULYBHLSJC-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.51
Rot. Bonds2

About 1-methoxy-4-methyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid

1-methoxy-4-methyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid (PubChem CID 116769560) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 1-methoxy-4-methyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name1-methoxy-4-methyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid
PubChem CID116769560
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name1-methoxy-4-methyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid
SMILESCOC1(C(=O)O)CCC(C)c2ccccc21
InChIInChI=1S/C13H16O3/c1-9-7-8-13(16-2,12(14)15)11-6-4-3-5-10(9)11/h3-6,9H,7-8H2,1-2H3,(H,14,15)
InChIKeyNKFCPULYBHLSJC-UHFFFAOYSA-N
XLogP2.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-methyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid?
The IUPAC name of 1-methoxy-4-methyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid (CID 116769560) is 1-methoxy-4-methyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid.
What is the SMILES notation for 1-methoxy-4-methyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid?
The canonical SMILES for 1-methoxy-4-methyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid is COC1(C(=O)O)CCC(C)c2ccccc21.
What is the InChIKey of 1-methoxy-4-methyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid?
The InChIKey is NKFCPULYBHLSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-9-7-8-13(16-2,12(14)15)11-6-4-3-5-10(9)11/h3-6,9H,7-8H2,1-2H3,(H,14,15).
What are the key properties of 1-methoxy-4-methyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid?
1-methoxy-4-methyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid has a molecular weight of 220.27 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-methyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid is sourced from PubChem (CID 116769560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).