2-(4-oxo-2,3,4a,5-tetrahydro-1H-naphthalen-2-yl)acetic acid

C12H14O3 — CID 154298027

IUPAC2-(4-oxo-2,3,4a,5-tetrahydro-1H-naphthalen-2-yl)acetic acid
SMILESO=C(O)CC1CC(=O)C2CC=CC=C2C1
InChIInChI=1S/C12H14O3/c13-11-6-8(7-12(14)15)5-9-3-1-2-4-10(9)11/h1-3,8,10H,4-7H2,(H,14,15)
InChIKeyXWARZZJGMDAILP-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.94
Rot. Bonds2

About 2-(4-oxo-2,3,4a,5-tetrahydro-1H-naphthalen-2-yl)acetic acid

2-(4-oxo-2,3,4a,5-tetrahydro-1H-naphthalen-2-yl)acetic acid (PubChem CID 154298027) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 2-(4-oxo-2,3,4a,5-tetrahydro-1H-naphthalen-2-yl)acetic acid.

Molecular Properties

Compound Name2-(4-oxo-2,3,4a,5-tetrahydro-1H-naphthalen-2-yl)acetic acid
PubChem CID154298027
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name2-(4-oxo-2,3,4a,5-tetrahydro-1H-naphthalen-2-yl)acetic acid
SMILESO=C(O)CC1CC(=O)C2CC=CC=C2C1
InChIInChI=1S/C12H14O3/c13-11-6-8(7-12(14)15)5-9-3-1-2-4-10(9)11/h1-3,8,10H,4-7H2,(H,14,15)
InChIKeyXWARZZJGMDAILP-UHFFFAOYSA-N
XLogP1.94
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-2,3,4a,5-tetrahydro-1H-naphthalen-2-yl)acetic acid?
The IUPAC name of 2-(4-oxo-2,3,4a,5-tetrahydro-1H-naphthalen-2-yl)acetic acid (CID 154298027) is 2-(4-oxo-2,3,4a,5-tetrahydro-1H-naphthalen-2-yl)acetic acid.
What is the SMILES notation for 2-(4-oxo-2,3,4a,5-tetrahydro-1H-naphthalen-2-yl)acetic acid?
The canonical SMILES for 2-(4-oxo-2,3,4a,5-tetrahydro-1H-naphthalen-2-yl)acetic acid is O=C(O)CC1CC(=O)C2CC=CC=C2C1.
What is the InChIKey of 2-(4-oxo-2,3,4a,5-tetrahydro-1H-naphthalen-2-yl)acetic acid?
The InChIKey is XWARZZJGMDAILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c13-11-6-8(7-12(14)15)5-9-3-1-2-4-10(9)11/h1-3,8,10H,4-7H2,(H,14,15).
What are the key properties of 2-(4-oxo-2,3,4a,5-tetrahydro-1H-naphthalen-2-yl)acetic acid?
2-(4-oxo-2,3,4a,5-tetrahydro-1H-naphthalen-2-yl)acetic acid has a molecular weight of 206.24 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-2,3,4a,5-tetrahydro-1H-naphthalen-2-yl)acetic acid is sourced from PubChem (CID 154298027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).