6-(carboxymethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid

C13H14O4 — CID 22118655

IUPAC6-(carboxymethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
SMILESO=C(O)CC1CCc2cc(C(=O)O)ccc2C1
InChIInChI=1S/C13H14O4/c14-12(15)6-8-1-2-10-7-11(13(16)17)4-3-9(10)5-8/h3-4,7-8H,1-2,5-6H2,(H,14,15)(H,16,17)
InChIKeyQIXMYSSRBPPDQM-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.96
Rot. Bonds3

About 6-(carboxymethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid

6-(carboxymethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid (PubChem CID 22118655) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is 6-(carboxymethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-(carboxymethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
PubChem CID22118655
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name6-(carboxymethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
SMILESO=C(O)CC1CCc2cc(C(=O)O)ccc2C1
InChIInChI=1S/C13H14O4/c14-12(15)6-8-1-2-10-7-11(13(16)17)4-3-9(10)5-8/h3-4,7-8H,1-2,5-6H2,(H,14,15)(H,16,17)
InChIKeyQIXMYSSRBPPDQM-UHFFFAOYSA-N
XLogP1.96
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(carboxymethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?
The IUPAC name of 6-(carboxymethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid (CID 22118655) is 6-(carboxymethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid.
What is the SMILES notation for 6-(carboxymethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?
The canonical SMILES for 6-(carboxymethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid is O=C(O)CC1CCc2cc(C(=O)O)ccc2C1.
What is the InChIKey of 6-(carboxymethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?
The InChIKey is QIXMYSSRBPPDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c14-12(15)6-8-1-2-10-7-11(13(16)17)4-3-9(10)5-8/h3-4,7-8H,1-2,5-6H2,(H,14,15)(H,16,17).
What are the key properties of 6-(carboxymethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?
6-(carboxymethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid has a molecular weight of 234.25 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(carboxymethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 22118655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).