2-(9-methylxanthen-9-yl)propanoic acid

C17H16O3 — CID 19419331

IUPAC2-(9-methylxanthen-9-yl)propanoic acid
SMILESCC(C(=O)O)C1(C)c2ccccc2Oc2ccccc21
InChIInChI=1S/C17H16O3/c1-11(16(18)19)17(2)12-7-3-5-9-14(12)20-15-10-6-4-8-13(15)17/h3-11H,1-2H3,(H,18,19)
InChIKeyNICBSTCOYSFHMG-UHFFFAOYSA-N
MW268.31 g/mol
LogP3.82
Rot. Bonds2

About 2-(9-methylxanthen-9-yl)propanoic acid

2-(9-methylxanthen-9-yl)propanoic acid (PubChem CID 19419331) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is 2-(9-methylxanthen-9-yl)propanoic acid.

Molecular Properties

Compound Name2-(9-methylxanthen-9-yl)propanoic acid
PubChem CID19419331
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Name2-(9-methylxanthen-9-yl)propanoic acid
SMILESCC(C(=O)O)C1(C)c2ccccc2Oc2ccccc21
InChIInChI=1S/C17H16O3/c1-11(16(18)19)17(2)12-7-3-5-9-14(12)20-15-10-6-4-8-13(15)17/h3-11H,1-2H3,(H,18,19)
InChIKeyNICBSTCOYSFHMG-UHFFFAOYSA-N
XLogP3.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(9-methylxanthen-9-yl)propanoic acid?
The IUPAC name of 2-(9-methylxanthen-9-yl)propanoic acid (CID 19419331) is 2-(9-methylxanthen-9-yl)propanoic acid.
What is the SMILES notation for 2-(9-methylxanthen-9-yl)propanoic acid?
The canonical SMILES for 2-(9-methylxanthen-9-yl)propanoic acid is CC(C(=O)O)C1(C)c2ccccc2Oc2ccccc21.
What is the InChIKey of 2-(9-methylxanthen-9-yl)propanoic acid?
The InChIKey is NICBSTCOYSFHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3/c1-11(16(18)19)17(2)12-7-3-5-9-14(12)20-15-10-6-4-8-13(15)17/h3-11H,1-2H3,(H,18,19).
What are the key properties of 2-(9-methylxanthen-9-yl)propanoic acid?
2-(9-methylxanthen-9-yl)propanoic acid has a molecular weight of 268.31 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-methylxanthen-9-yl)propanoic acid is sourced from PubChem (CID 19419331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).