2-(9-oxoxanthen-4-yl)acetic acid;propane

C18H18O4 — CID 91358687

IUPAC2-(9-oxoxanthen-4-yl)acetic acid;propane
SMILESCCC.O=C(O)Cc1cccc2c(=O)c3ccccc3oc12
InChIInChI=1S/C15H10O4.C3H8/c16-13(17)8-9-4-3-6-11-14(18)10-5-1-2-7-12(10)19-15(9)11;1-3-2/h1-7H,8H2,(H,16,17);3H2,1-2H3
InChIKeyPWZDNDVXIOBGGT-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.99
Rot. Bonds2

About 2-(9-oxoxanthen-4-yl)acetic acid;propane

2-(9-oxoxanthen-4-yl)acetic acid;propane (PubChem CID 91358687) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is 2-(9-oxoxanthen-4-yl)acetic acid;propane.

Molecular Properties

Compound Name2-(9-oxoxanthen-4-yl)acetic acid;propane
PubChem CID91358687
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name2-(9-oxoxanthen-4-yl)acetic acid;propane
SMILESCCC.O=C(O)Cc1cccc2c(=O)c3ccccc3oc12
InChIInChI=1S/C15H10O4.C3H8/c16-13(17)8-9-4-3-6-11-14(18)10-5-1-2-7-12(10)19-15(9)11;1-3-2/h1-7H,8H2,(H,16,17);3H2,1-2H3
InChIKeyPWZDNDVXIOBGGT-UHFFFAOYSA-N
XLogP3.99
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(9-oxoxanthen-4-yl)acetic acid;propane 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-(9-oxoxanthen-4-yl)acetic acid;propane?
The IUPAC name of 2-(9-oxoxanthen-4-yl)acetic acid;propane (CID 91358687) is 2-(9-oxoxanthen-4-yl)acetic acid;propane.
What is the SMILES notation for 2-(9-oxoxanthen-4-yl)acetic acid;propane?
The canonical SMILES for 2-(9-oxoxanthen-4-yl)acetic acid;propane is CCC.O=C(O)Cc1cccc2c(=O)c3ccccc3oc12.
What is the InChIKey of 2-(9-oxoxanthen-4-yl)acetic acid;propane?
The InChIKey is PWZDNDVXIOBGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10O4.C3H8/c16-13(17)8-9-4-3-6-11-14(18)10-5-1-2-7-12(10)19-15(9)11;1-3-2/h1-7H,8H2,(H,16,17);3H2,1-2H3.
What are the key properties of 2-(9-oxoxanthen-4-yl)acetic acid;propane?
2-(9-oxoxanthen-4-yl)acetic acid;propane has a molecular weight of 298.34 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-oxoxanthen-4-yl)acetic acid;propane is sourced from PubChem (CID 91358687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).