2-hydroxy-2-pentoxyindene-1,3-dione

C14H16O4 — CID 71345396

IUPAC2-hydroxy-2-pentoxyindene-1,3-dione
SMILESCCCCCOC1(O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H16O4/c1-2-3-6-9-18-14(17)12(15)10-7-4-5-8-11(10)13(14)16/h4-5,7-8,17H,2-3,6,9H2,1H3
InChIKeyDJTPTMYLHKNSFN-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.96
Rot. Bonds5

About 2-hydroxy-2-pentoxyindene-1,3-dione

2-hydroxy-2-pentoxyindene-1,3-dione (PubChem CID 71345396) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is 2-hydroxy-2-pentoxyindene-1,3-dione.

Molecular Properties

Compound Name2-hydroxy-2-pentoxyindene-1,3-dione
PubChem CID71345396
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name2-hydroxy-2-pentoxyindene-1,3-dione
SMILESCCCCCOC1(O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H16O4/c1-2-3-6-9-18-14(17)12(15)10-7-4-5-8-11(10)13(14)16/h4-5,7-8,17H,2-3,6,9H2,1H3
InChIKeyDJTPTMYLHKNSFN-UHFFFAOYSA-N
XLogP1.96
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-pentoxyindene-1,3-dione?
The IUPAC name of 2-hydroxy-2-pentoxyindene-1,3-dione (CID 71345396) is 2-hydroxy-2-pentoxyindene-1,3-dione.
What is the SMILES notation for 2-hydroxy-2-pentoxyindene-1,3-dione?
The canonical SMILES for 2-hydroxy-2-pentoxyindene-1,3-dione is CCCCCOC1(O)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-hydroxy-2-pentoxyindene-1,3-dione?
The InChIKey is DJTPTMYLHKNSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-2-3-6-9-18-14(17)12(15)10-7-4-5-8-11(10)13(14)16/h4-5,7-8,17H,2-3,6,9H2,1H3.
What are the key properties of 2-hydroxy-2-pentoxyindene-1,3-dione?
2-hydroxy-2-pentoxyindene-1,3-dione has a molecular weight of 248.28 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-pentoxyindene-1,3-dione is sourced from PubChem (CID 71345396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).