(4Z)-4-ethylidene-6,7-dimethoxy-1H-isochromene-5,8-dione

C13H14O5 — CID 10467268

IUPAC(4Z)-4-ethylidene-6,7-dimethoxy-1H-isochromene-5,8-dione
SMILESC/C=C1\COCC2=C1C(=O)C(OC)=C(OC)C2=O
InChIInChI=1S/C13H14O5/c1-4-7-5-18-6-8-9(7)11(15)13(17-3)12(16-2)10(8)14/h4H,5-6H2,1-3H3/b7-4+
InChIKeyQYTNLCDWYWPPOU-QPJJXVBHSA-N
MW250.25 g/mol
LogP0.92
Rot. Bonds2

About (4Z)-4-ethylidene-6,7-dimethoxy-1H-isochromene-5,8-dione

(4Z)-4-ethylidene-6,7-dimethoxy-1H-isochromene-5,8-dione (PubChem CID 10467268) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is (4Z)-4-ethylidene-6,7-dimethoxy-1H-isochromene-5,8-dione.

Molecular Properties

Compound Name(4Z)-4-ethylidene-6,7-dimethoxy-1H-isochromene-5,8-dione
PubChem CID10467268
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Name(4Z)-4-ethylidene-6,7-dimethoxy-1H-isochromene-5,8-dione
SMILESC/C=C1\COCC2=C1C(=O)C(OC)=C(OC)C2=O
InChIInChI=1S/C13H14O5/c1-4-7-5-18-6-8-9(7)11(15)13(17-3)12(16-2)10(8)14/h4H,5-6H2,1-3H3/b7-4+
InChIKeyQYTNLCDWYWPPOU-QPJJXVBHSA-N
XLogP0.92
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-ethylidene-6,7-dimethoxy-1H-isochromene-5,8-dione?
The IUPAC name of (4Z)-4-ethylidene-6,7-dimethoxy-1H-isochromene-5,8-dione (CID 10467268) is (4Z)-4-ethylidene-6,7-dimethoxy-1H-isochromene-5,8-dione.
What is the SMILES notation for (4Z)-4-ethylidene-6,7-dimethoxy-1H-isochromene-5,8-dione?
The canonical SMILES for (4Z)-4-ethylidene-6,7-dimethoxy-1H-isochromene-5,8-dione is C/C=C1\COCC2=C1C(=O)C(OC)=C(OC)C2=O.
What is the InChIKey of (4Z)-4-ethylidene-6,7-dimethoxy-1H-isochromene-5,8-dione?
The InChIKey is QYTNLCDWYWPPOU-QPJJXVBHSA-N. The full InChI is InChI=1S/C13H14O5/c1-4-7-5-18-6-8-9(7)11(15)13(17-3)12(16-2)10(8)14/h4H,5-6H2,1-3H3/b7-4+.
What are the key properties of (4Z)-4-ethylidene-6,7-dimethoxy-1H-isochromene-5,8-dione?
(4Z)-4-ethylidene-6,7-dimethoxy-1H-isochromene-5,8-dione has a molecular weight of 250.25 g/mol, XLogP of 0.92, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-ethylidene-6,7-dimethoxy-1H-isochromene-5,8-dione is sourced from PubChem (CID 10467268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).