4-hydroxy-2-prop-1-ynoxyindene-1,3-dione

C12H8O4 — CID 139637968

IUPAC4-hydroxy-2-prop-1-ynoxyindene-1,3-dione
SMILESCC#COC1C(=O)c2cccc(O)c2C1=O
InChIInChI=1S/C12H8O4/c1-2-6-16-12-10(14)7-4-3-5-8(13)9(7)11(12)15/h3-5,12-13H,1H3
InChIKeyRBWYYSRIUWSUMT-UHFFFAOYSA-N
MW216.19 g/mol
LogP1.14
Rot. Bonds1

About 4-hydroxy-2-prop-1-ynoxyindene-1,3-dione

4-hydroxy-2-prop-1-ynoxyindene-1,3-dione (PubChem CID 139637968) has the molecular formula C12H8O4 and a molecular weight of 216.19 g/mol. Its IUPAC name is 4-hydroxy-2-prop-1-ynoxyindene-1,3-dione.

Molecular Properties

Compound Name4-hydroxy-2-prop-1-ynoxyindene-1,3-dione
PubChem CID139637968
Molecular FormulaC12H8O4
Molecular Weight216.19 g/mol
Exact Mass216.04
IUPAC Name4-hydroxy-2-prop-1-ynoxyindene-1,3-dione
SMILESCC#COC1C(=O)c2cccc(O)c2C1=O
InChIInChI=1S/C12H8O4/c1-2-6-16-12-10(14)7-4-3-5-8(13)9(7)11(12)15/h3-5,12-13H,1H3
InChIKeyRBWYYSRIUWSUMT-UHFFFAOYSA-N
XLogP1.14
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 51.14
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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-prop-1-ynoxyindene-1,3-dione?
The IUPAC name of 4-hydroxy-2-prop-1-ynoxyindene-1,3-dione (CID 139637968) is 4-hydroxy-2-prop-1-ynoxyindene-1,3-dione.
What is the SMILES notation for 4-hydroxy-2-prop-1-ynoxyindene-1,3-dione?
The canonical SMILES for 4-hydroxy-2-prop-1-ynoxyindene-1,3-dione is CC#COC1C(=O)c2cccc(O)c2C1=O.
What is the InChIKey of 4-hydroxy-2-prop-1-ynoxyindene-1,3-dione?
The InChIKey is RBWYYSRIUWSUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O4/c1-2-6-16-12-10(14)7-4-3-5-8(13)9(7)11(12)15/h3-5,12-13H,1H3.
What are the key properties of 4-hydroxy-2-prop-1-ynoxyindene-1,3-dione?
4-hydroxy-2-prop-1-ynoxyindene-1,3-dione has a molecular weight of 216.19 g/mol, XLogP of 1.14, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-prop-1-ynoxyindene-1,3-dione is sourced from PubChem (CID 139637968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).