5-methoxy-1-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid

C13H16O3 — CID 115057140

IUPAC5-methoxy-1-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
SMILESCOc1cccc2c1CCC(C(=O)O)C2C
InChIInChI=1S/C13H16O3/c1-8-9-4-3-5-12(16-2)11(9)7-6-10(8)13(14)15/h3-5,8,10H,6-7H2,1-2H3,(H,14,15)
InChIKeyQVSGEFOTOPCEHS-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.45
Rot. Bonds2

About 5-methoxy-1-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid

5-methoxy-1-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid (PubChem CID 115057140) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 5-methoxy-1-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name5-methoxy-1-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
PubChem CID115057140
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name5-methoxy-1-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
SMILESCOc1cccc2c1CCC(C(=O)O)C2C
InChIInChI=1S/C13H16O3/c1-8-9-4-3-5-12(16-2)11(9)7-6-10(8)13(14)15/h3-5,8,10H,6-7H2,1-2H3,(H,14,15)
InChIKeyQVSGEFOTOPCEHS-UHFFFAOYSA-N
XLogP2.45
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 ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-cyclopentyl-5-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 115058091
2-fluoro-2-(4-methoxy-2,3-dihydro-1H-inden-1-yl)acetic acid
CID 105481651
2-amino-2-(4-methoxy-2,3-dihydro-1H-inden-1-yl)acetic acid
CID 83910520
5-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 12728224
8-methoxy-1-methyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-one
CID 135041499
[(1S,2R)-5-methoxy-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]-propylazanium
CID 56927818
6-fluoro-1-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 115057049
(2S)-2-amino-N-(4-methoxy-2,3-dihydro-1H-inden-1-yl)propanamide
CID 119317459
(3R,4S)-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
CID 56972004
trans-(1R,2R)-2-[2-(2,3-dimethoxyphenyl)phenyl]cyclopropane-1-carboxylic acid
CID 166242383
2-[[(5S,6S)-5-hydroxy-6-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 173335440
(2S,3R)-2-(2,3-dimethoxyphenyl)-5-oxooxolane-3-carboxylic acid
CID 97034788

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-1-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid?
The IUPAC name of 5-methoxy-1-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid (CID 115057140) is 5-methoxy-1-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid.
What is the SMILES notation for 5-methoxy-1-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid?
The canonical SMILES for 5-methoxy-1-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid is COc1cccc2c1CCC(C(=O)O)C2C.
What is the InChIKey of 5-methoxy-1-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid?
The InChIKey is QVSGEFOTOPCEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-8-9-4-3-5-12(16-2)11(9)7-6-10(8)13(14)15/h3-5,8,10H,6-7H2,1-2H3,(H,14,15).
What are the key properties of 5-methoxy-1-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid?
5-methoxy-1-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid has a molecular weight of 220.27 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 115057140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).