2-(4-chloro-3-hydroxy-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)-2-oxoacetic acid

C13H13ClO4 — CID 117425126

IUPAC2-(4-chloro-3-hydroxy-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)-2-oxoacetic acid
SMILESCc1c2c(c(Cl)c(O)c1C(=O)C(=O)O)CCCC2
InChIInChI=1S/C13H13ClO4/c1-6-7-4-2-3-5-8(7)10(14)11(15)9(6)12(16)13(17)18/h15H,2-5H2,1H3,(H,17,18)
InChIKeyKKRXEDOTQDZYJU-UHFFFAOYSA-N
MW268.70 g/mol
LogP2.50
Rot. Bonds2

About 2-(4-chloro-3-hydroxy-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)-2-oxoacetic acid

2-(4-chloro-3-hydroxy-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)-2-oxoacetic acid (PubChem CID 117425126) has the molecular formula C13H13ClO4 and a molecular weight of 268.70 g/mol. Its IUPAC name is 2-(4-chloro-3-hydroxy-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(4-chloro-3-hydroxy-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)-2-oxoacetic acid
PubChem CID117425126
Molecular FormulaC13H13ClO4
Molecular Weight268.70 g/mol
Exact Mass268.05
IUPAC Name2-(4-chloro-3-hydroxy-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)-2-oxoacetic acid
SMILESCc1c2c(c(Cl)c(O)c1C(=O)C(=O)O)CCCC2
InChIInChI=1S/C13H13ClO4/c1-6-7-4-2-3-5-8(7)10(14)11(15)9(6)12(16)13(17)18/h15H,2-5H2,1H3,(H,17,18)
InChIKeyKKRXEDOTQDZYJU-UHFFFAOYSA-N
XLogP2.50
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-hydroxy-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)-2-oxoacetic acid?
The IUPAC name of 2-(4-chloro-3-hydroxy-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)-2-oxoacetic acid (CID 117425126) is 2-(4-chloro-3-hydroxy-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)-2-oxoacetic acid.
What is the SMILES notation for 2-(4-chloro-3-hydroxy-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)-2-oxoacetic acid?
The canonical SMILES for 2-(4-chloro-3-hydroxy-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)-2-oxoacetic acid is Cc1c2c(c(Cl)c(O)c1C(=O)C(=O)O)CCCC2.
What is the InChIKey of 2-(4-chloro-3-hydroxy-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)-2-oxoacetic acid?
The InChIKey is KKRXEDOTQDZYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO4/c1-6-7-4-2-3-5-8(7)10(14)11(15)9(6)12(16)13(17)18/h15H,2-5H2,1H3,(H,17,18).
What are the key properties of 2-(4-chloro-3-hydroxy-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)-2-oxoacetic acid?
2-(4-chloro-3-hydroxy-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)-2-oxoacetic acid has a molecular weight of 268.70 g/mol, XLogP of 2.50, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-hydroxy-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)-2-oxoacetic acid is sourced from PubChem (CID 117425126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).