(4E,8Z)-2-methyl-3,6-dihydro-2H-oxecine-7,10-dione

C10H12O3 — CID 11789806

IUPAC(4E,8Z)-2-methyl-3,6-dihydro-2H-oxecine-7,10-dione
SMILESCC1C/C=C/CC(=O)/C=C\C(=O)O1
InChIInChI=1S/C10H12O3/c1-8-4-2-3-5-9(11)6-7-10(12)13-8/h2-3,6-8H,4-5H2,1H3/b3-2+,7-6-
InChIKeyWCUIQFQLYQAXHU-OBJMPXFKSA-N
MW180.20 g/mol
LogP1.39
Rot. Bonds

About (4E,8Z)-2-methyl-3,6-dihydro-2H-oxecine-7,10-dione

(4E,8Z)-2-methyl-3,6-dihydro-2H-oxecine-7,10-dione (PubChem CID 11789806) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is (4E,8Z)-2-methyl-3,6-dihydro-2H-oxecine-7,10-dione.

Molecular Properties

Compound Name(4E,8Z)-2-methyl-3,6-dihydro-2H-oxecine-7,10-dione
PubChem CID11789806
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name(4E,8Z)-2-methyl-3,6-dihydro-2H-oxecine-7,10-dione
SMILESCC1C/C=C/CC(=O)/C=C\C(=O)O1
InChIInChI=1S/C10H12O3/c1-8-4-2-3-5-9(11)6-7-10(12)13-8/h2-3,6-8H,4-5H2,1H3/b3-2+,7-6-
InChIKeyWCUIQFQLYQAXHU-OBJMPXFKSA-N
XLogP1.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E,8Z)-2-methyl-3,6-dihydro-2H-oxecine-7,10-dione?
The IUPAC name of (4E,8Z)-2-methyl-3,6-dihydro-2H-oxecine-7,10-dione (CID 11789806) is (4E,8Z)-2-methyl-3,6-dihydro-2H-oxecine-7,10-dione.
What is the SMILES notation for (4E,8Z)-2-methyl-3,6-dihydro-2H-oxecine-7,10-dione?
The canonical SMILES for (4E,8Z)-2-methyl-3,6-dihydro-2H-oxecine-7,10-dione is CC1C/C=C/CC(=O)/C=C\C(=O)O1.
What is the InChIKey of (4E,8Z)-2-methyl-3,6-dihydro-2H-oxecine-7,10-dione?
The InChIKey is WCUIQFQLYQAXHU-OBJMPXFKSA-N. The full InChI is InChI=1S/C10H12O3/c1-8-4-2-3-5-9(11)6-7-10(12)13-8/h2-3,6-8H,4-5H2,1H3/b3-2+,7-6-.
What are the key properties of (4E,8Z)-2-methyl-3,6-dihydro-2H-oxecine-7,10-dione?
(4E,8Z)-2-methyl-3,6-dihydro-2H-oxecine-7,10-dione has a molecular weight of 180.20 g/mol, XLogP of 1.39, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,8Z)-2-methyl-3,6-dihydro-2H-oxecine-7,10-dione is sourced from PubChem (CID 11789806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).