6-acetyloxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid

C13H14O4 — CID 13439064

IUPAC6-acetyloxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
SMILESCC(=O)Oc1ccc2c(c1)CCC(C(=O)O)C2
InChIInChI=1S/C13H14O4/c1-8(14)17-12-5-4-9-6-11(13(15)16)3-2-10(9)7-12/h4-5,7,11H,2-3,6H2,1H3,(H,15,16)
InChIKeyGGGBNJBBRFLRFV-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.80
Rot. Bonds2

About 6-acetyloxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid

6-acetyloxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid (PubChem CID 13439064) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is 6-acetyloxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-acetyloxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
PubChem CID13439064
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name6-acetyloxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
SMILESCC(=O)Oc1ccc2c(c1)CCC(C(=O)O)C2
InChIInChI=1S/C13H14O4/c1-8(14)17-12-5-4-9-6-11(13(15)16)3-2-10(9)7-12/h4-5,7,11H,2-3,6H2,1H3,(H,15,16)
InChIKeyGGGBNJBBRFLRFV-UHFFFAOYSA-N
XLogP1.80
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-acetyloxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid?
The IUPAC name of 6-acetyloxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid (CID 13439064) is 6-acetyloxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid.
What is the SMILES notation for 6-acetyloxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid?
The canonical SMILES for 6-acetyloxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid is CC(=O)Oc1ccc2c(c1)CCC(C(=O)O)C2.
What is the InChIKey of 6-acetyloxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid?
The InChIKey is GGGBNJBBRFLRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-8(14)17-12-5-4-9-6-11(13(15)16)3-2-10(9)7-12/h4-5,7,11H,2-3,6H2,1H3,(H,15,16).
What are the key properties of 6-acetyloxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid?
6-acetyloxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid has a molecular weight of 234.25 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyloxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 13439064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).