2-(2,5-dimethyl-9-oxoxanthen-4-yl)acetic acid

C17H14O4 — CID 14885534

IUPAC2-(2,5-dimethyl-9-oxoxanthen-4-yl)acetic acid
SMILESCc1cc(CC(=O)O)c2oc3c(C)cccc3c(=O)c2c1
InChIInChI=1S/C17H14O4/c1-9-6-11(8-14(18)19)17-13(7-9)15(20)12-5-3-4-10(2)16(12)21-17/h3-7H,8H2,1-2H3,(H,18,19)
InChIKeyVRPWFJXFRKTEFA-UHFFFAOYSA-N
MW282.30 g/mol
LogP3.19
Rot. Bonds2

About 2-(2,5-dimethyl-9-oxoxanthen-4-yl)acetic acid

2-(2,5-dimethyl-9-oxoxanthen-4-yl)acetic acid (PubChem CID 14885534) has the molecular formula C17H14O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-(2,5-dimethyl-9-oxoxanthen-4-yl)acetic acid.

Molecular Properties

Compound Name2-(2,5-dimethyl-9-oxoxanthen-4-yl)acetic acid
PubChem CID14885534
Molecular FormulaC17H14O4
Molecular Weight282.30 g/mol
Exact Mass282.09
IUPAC Name2-(2,5-dimethyl-9-oxoxanthen-4-yl)acetic acid
SMILESCc1cc(CC(=O)O)c2oc3c(C)cccc3c(=O)c2c1
InChIInChI=1S/C17H14O4/c1-9-6-11(8-14(18)19)17-13(7-9)15(20)12-5-3-4-10(2)16(12)21-17/h3-7H,8H2,1-2H3,(H,18,19)
InChIKeyVRPWFJXFRKTEFA-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'}

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Related Compounds

2-(7-bromo-5,6-dimethyl-9-oxoxanthen-4-yl)acetic acid
CID 24953684
sodium 2-(8-methyl-9-oxoxanthen-4-yl)acetic acid
CID 54600888
2-(9-oxoxanthen-4-yl)acetic acid;propane
CID 91358687
2-(2-acetyl-7-methyl-1-benzofuran-3-yl)acetic acid
CID 96599242
sodium (2S)-2-(5-methyl-9-oxoxanthen-4-yl)propanoate
CID 90661326
sodium (2R)-2-(5-methyl-9-oxoxanthen-4-yl)propanoate
CID 90661221
3-methoxy-8-methyl-4-oxochromene-2-carboxylic acid
CID 83824191
3-(2,7-dimethyl-1-benzofuran-3-yl)propanoic acid
CID 83910179
2-[3-methyl-4-oxo-2-[(E)-2-phenylethenyl]chromen-8-yl]acetic acid
CID 14985939
2-(5,6-dimethyl-9-oxoxanthen-1-yl)acetic acid
CID 24847680
4-hydroxy-8-methylchromen-2-one
CID 54676122
2,3-dimethoxy-5-methylxanthen-9-one
CID 154723005

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethyl-9-oxoxanthen-4-yl)acetic acid?
The IUPAC name of 2-(2,5-dimethyl-9-oxoxanthen-4-yl)acetic acid (CID 14885534) is 2-(2,5-dimethyl-9-oxoxanthen-4-yl)acetic acid.
What is the SMILES notation for 2-(2,5-dimethyl-9-oxoxanthen-4-yl)acetic acid?
The canonical SMILES for 2-(2,5-dimethyl-9-oxoxanthen-4-yl)acetic acid is Cc1cc(CC(=O)O)c2oc3c(C)cccc3c(=O)c2c1.
What is the InChIKey of 2-(2,5-dimethyl-9-oxoxanthen-4-yl)acetic acid?
The InChIKey is VRPWFJXFRKTEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O4/c1-9-6-11(8-14(18)19)17-13(7-9)15(20)12-5-3-4-10(2)16(12)21-17/h3-7H,8H2,1-2H3,(H,18,19).
What are the key properties of 2-(2,5-dimethyl-9-oxoxanthen-4-yl)acetic acid?
2-(2,5-dimethyl-9-oxoxanthen-4-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-(2,5-dimethyl-9-oxoxanthen-4-yl)acetic acid is sourced from PubChem (CID 14885534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).