7-hydroxy-3-[(E)-3-methoxyprop-1-enyl]-7-methylisochromene-6,8-dione

C14H14O5 — CID 16759442

IUPAC7-hydroxy-3-[(E)-3-methoxyprop-1-enyl]-7-methylisochromene-6,8-dione
SMILESCOC/C=C/C1=CC2=CC(=O)C(C)(O)C(=O)C2=CO1
InChIInChI=1S/C14H14O5/c1-14(17)12(15)7-9-6-10(4-3-5-18-2)19-8-11(9)13(14)16/h3-4,6-8,17H,5H2,1-2H3/b4-3+
InChIKeyDEYKUCHKQYGBRC-ONEGZZNKSA-N
MW262.26 g/mol
LogP0.82
Rot. Bonds3

About 7-hydroxy-3-[(E)-3-methoxyprop-1-enyl]-7-methylisochromene-6,8-dione

7-hydroxy-3-[(E)-3-methoxyprop-1-enyl]-7-methylisochromene-6,8-dione (PubChem CID 16759442) has the molecular formula C14H14O5 and a molecular weight of 262.26 g/mol. Its IUPAC name is 7-hydroxy-3-[(E)-3-methoxyprop-1-enyl]-7-methylisochromene-6,8-dione.

Molecular Properties

Compound Name7-hydroxy-3-[(E)-3-methoxyprop-1-enyl]-7-methylisochromene-6,8-dione
PubChem CID16759442
Molecular FormulaC14H14O5
Molecular Weight262.26 g/mol
Exact Mass262.08
IUPAC Name7-hydroxy-3-[(E)-3-methoxyprop-1-enyl]-7-methylisochromene-6,8-dione
SMILESCOC/C=C/C1=CC2=CC(=O)C(C)(O)C(=O)C2=CO1
InChIInChI=1S/C14H14O5/c1-14(17)12(15)7-9-6-10(4-3-5-18-2)19-8-11(9)13(14)16/h3-4,6-8,17H,5H2,1-2H3/b4-3+
InChIKeyDEYKUCHKQYGBRC-ONEGZZNKSA-N
XLogP0.82
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-3-[(E)-3-methoxyprop-1-enyl]-7-methylisochromene-6,8-dione?
The IUPAC name of 7-hydroxy-3-[(E)-3-methoxyprop-1-enyl]-7-methylisochromene-6,8-dione (CID 16759442) is 7-hydroxy-3-[(E)-3-methoxyprop-1-enyl]-7-methylisochromene-6,8-dione.
What is the SMILES notation for 7-hydroxy-3-[(E)-3-methoxyprop-1-enyl]-7-methylisochromene-6,8-dione?
The canonical SMILES for 7-hydroxy-3-[(E)-3-methoxyprop-1-enyl]-7-methylisochromene-6,8-dione is COC/C=C/C1=CC2=CC(=O)C(C)(O)C(=O)C2=CO1.
What is the InChIKey of 7-hydroxy-3-[(E)-3-methoxyprop-1-enyl]-7-methylisochromene-6,8-dione?
The InChIKey is DEYKUCHKQYGBRC-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H14O5/c1-14(17)12(15)7-9-6-10(4-3-5-18-2)19-8-11(9)13(14)16/h3-4,6-8,17H,5H2,1-2H3/b4-3+.
What are the key properties of 7-hydroxy-3-[(E)-3-methoxyprop-1-enyl]-7-methylisochromene-6,8-dione?
7-hydroxy-3-[(E)-3-methoxyprop-1-enyl]-7-methylisochromene-6,8-dione has a molecular weight of 262.26 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-3-[(E)-3-methoxyprop-1-enyl]-7-methylisochromene-6,8-dione is sourced from PubChem (CID 16759442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).