8-oxo-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylic acid

C11H14O3 — CID 4166964

IUPAC8-oxo-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylic acid
SMILESO=C1CCCC2=C1CC(C(=O)O)CC2
InChIInChI=1S/C11H14O3/c12-10-3-1-2-7-4-5-8(11(13)14)6-9(7)10/h8H,1-6H2,(H,13,14)
InChIKeyAGYXLJXXQOPJSZ-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.92
Rot. Bonds1

About 8-oxo-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylic acid

8-oxo-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylic acid (PubChem CID 4166964) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 8-oxo-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name8-oxo-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylic acid
PubChem CID4166964
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name8-oxo-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylic acid
SMILESO=C1CCCC2=C1CC(C(=O)O)CC2
InChIInChI=1S/C11H14O3/c12-10-3-1-2-7-4-5-8(11(13)14)6-9(7)10/h8H,1-6H2,(H,13,14)
InChIKeyAGYXLJXXQOPJSZ-UHFFFAOYSA-N
XLogP1.92
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-oxo-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylic acid?
The IUPAC name of 8-oxo-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylic acid (CID 4166964) is 8-oxo-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylic acid.
What is the SMILES notation for 8-oxo-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylic acid?
The canonical SMILES for 8-oxo-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylic acid is O=C1CCCC2=C1CC(C(=O)O)CC2.
What is the InChIKey of 8-oxo-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylic acid?
The InChIKey is AGYXLJXXQOPJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c12-10-3-1-2-7-4-5-8(11(13)14)6-9(7)10/h8H,1-6H2,(H,13,14).
What are the key properties of 8-oxo-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylic acid?
8-oxo-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylic acid has a molecular weight of 194.23 g/mol, XLogP of 1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxo-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylic acid is sourced from PubChem (CID 4166964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).