2,3-dimethyl-9H-xanthene-9-carboxylic acid

C16H14O3 — CID 139807013

IUPAC2,3-dimethyl-9H-xanthene-9-carboxylic acid
SMILESCc1cc2c(cc1C)C(C(=O)O)c1ccccc1O2
InChIInChI=1S/C16H14O3/c1-9-7-12-14(8-10(9)2)19-13-6-4-3-5-11(13)15(12)16(17)18/h3-8,15H,1-2H3,(H,17,18)
InChIKeyBMDCHYRDZKYESQ-UHFFFAOYSA-N
MW254.28 g/mol
LogP3.63
Rot. Bonds1

About 2,3-dimethyl-9H-xanthene-9-carboxylic acid

2,3-dimethyl-9H-xanthene-9-carboxylic acid (PubChem CID 139807013) has the molecular formula C16H14O3 and a molecular weight of 254.28 g/mol. Its IUPAC name is 2,3-dimethyl-9H-xanthene-9-carboxylic acid.

Molecular Properties

Compound Name2,3-dimethyl-9H-xanthene-9-carboxylic acid
PubChem CID139807013
Molecular FormulaC16H14O3
Molecular Weight254.28 g/mol
Exact Mass254.09
IUPAC Name2,3-dimethyl-9H-xanthene-9-carboxylic acid
SMILESCc1cc2c(cc1C)C(C(=O)O)c1ccccc1O2
InChIInChI=1S/C16H14O3/c1-9-7-12-14(8-10(9)2)19-13-6-4-3-5-11(13)15(12)16(17)18/h3-8,15H,1-2H3,(H,17,18)
InChIKeyBMDCHYRDZKYESQ-UHFFFAOYSA-N
XLogP3.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-9H-xanthene-9-carboxylic acid?
The IUPAC name of 2,3-dimethyl-9H-xanthene-9-carboxylic acid (CID 139807013) is 2,3-dimethyl-9H-xanthene-9-carboxylic acid.
What is the SMILES notation for 2,3-dimethyl-9H-xanthene-9-carboxylic acid?
The canonical SMILES for 2,3-dimethyl-9H-xanthene-9-carboxylic acid is Cc1cc2c(cc1C)C(C(=O)O)c1ccccc1O2.
What is the InChIKey of 2,3-dimethyl-9H-xanthene-9-carboxylic acid?
The InChIKey is BMDCHYRDZKYESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3/c1-9-7-12-14(8-10(9)2)19-13-6-4-3-5-11(13)15(12)16(17)18/h3-8,15H,1-2H3,(H,17,18).
What are the key properties of 2,3-dimethyl-9H-xanthene-9-carboxylic acid?
2,3-dimethyl-9H-xanthene-9-carboxylic acid has a molecular weight of 254.28 g/mol, XLogP of 3.63, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-9H-xanthene-9-carboxylic acid is sourced from PubChem (CID 139807013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).