2-(5,6-dimethyl-9-oxoxanthen-1-yl)acetic acid

C17H14O4 — CID 24847680

IUPAC2-(5,6-dimethyl-9-oxoxanthen-1-yl)acetic acid
SMILESCc1ccc2c(=O)c3c(CC(=O)O)cccc3oc2c1C
InChIInChI=1S/C17H14O4/c1-9-6-7-12-16(20)15-11(8-14(18)19)4-3-5-13(15)21-17(12)10(9)2/h3-7H,8H2,1-2H3,(H,18,19)
InChIKeyTVCRZAXYPQDWCZ-UHFFFAOYSA-N
MW282.30 g/mol
LogP3.19
Rot. Bonds2

About 2-(5,6-dimethyl-9-oxoxanthen-1-yl)acetic acid

2-(5,6-dimethyl-9-oxoxanthen-1-yl)acetic acid (PubChem CID 24847680) has the molecular formula C17H14O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-(5,6-dimethyl-9-oxoxanthen-1-yl)acetic acid.

Molecular Properties

Compound Name2-(5,6-dimethyl-9-oxoxanthen-1-yl)acetic acid
PubChem CID24847680
Molecular FormulaC17H14O4
Molecular Weight282.30 g/mol
Exact Mass282.09
IUPAC Name2-(5,6-dimethyl-9-oxoxanthen-1-yl)acetic acid
SMILESCc1ccc2c(=O)c3c(CC(=O)O)cccc3oc2c1C
InChIInChI=1S/C17H14O4/c1-9-6-7-12-16(20)15-11(8-14(18)19)4-3-5-13(15)21-17(12)10(9)2/h3-7H,8H2,1-2H3,(H,18,19)
InChIKeyTVCRZAXYPQDWCZ-UHFFFAOYSA-N
XLogP3.19
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2-(5,6-dimethyl-9-oxoxanthen-1-yl)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethyl-9-oxoxanthen-1-yl)acetic acid?
The IUPAC name of 2-(5,6-dimethyl-9-oxoxanthen-1-yl)acetic acid (CID 24847680) is 2-(5,6-dimethyl-9-oxoxanthen-1-yl)acetic acid.
What is the SMILES notation for 2-(5,6-dimethyl-9-oxoxanthen-1-yl)acetic acid?
The canonical SMILES for 2-(5,6-dimethyl-9-oxoxanthen-1-yl)acetic acid is Cc1ccc2c(=O)c3c(CC(=O)O)cccc3oc2c1C.
What is the InChIKey of 2-(5,6-dimethyl-9-oxoxanthen-1-yl)acetic acid?
The InChIKey is TVCRZAXYPQDWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O4/c1-9-6-7-12-16(20)15-11(8-14(18)19)4-3-5-13(15)21-17(12)10(9)2/h3-7H,8H2,1-2H3,(H,18,19).
What are the key properties of 2-(5,6-dimethyl-9-oxoxanthen-1-yl)acetic acid?
2-(5,6-dimethyl-9-oxoxanthen-1-yl)acetic acid has a molecular weight of 282.30 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethyl-9-oxoxanthen-1-yl)acetic acid is sourced from PubChem (CID 24847680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).