(2R,4Z,6E)-2-methyl-2,3-dihydrooxecine-8,10-dione

C10H12O3 — CID 135011406

IUPAC(2R,4Z,6E)-2-methyl-2,3-dihydrooxecine-8,10-dione
SMILESC[C@@H]1C/C=C\C=C\C(=O)CC(=O)O1
InChIInChI=1S/C10H12O3/c1-8-5-3-2-4-6-9(11)7-10(12)13-8/h2-4,6,8H,5,7H2,1H3/b3-2-,6-4+/t8-/m1/s1
InChIKeyATNQPBLKBJJYFA-UEEASKOISA-N
MW180.20 g/mol
LogP1.39
Rot. Bonds

About (2R,4Z,6E)-2-methyl-2,3-dihydrooxecine-8,10-dione

(2R,4Z,6E)-2-methyl-2,3-dihydrooxecine-8,10-dione (PubChem CID 135011406) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is (2R,4Z,6E)-2-methyl-2,3-dihydrooxecine-8,10-dione.

Molecular Properties

Compound Name(2R,4Z,6E)-2-methyl-2,3-dihydrooxecine-8,10-dione
PubChem CID135011406
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name(2R,4Z,6E)-2-methyl-2,3-dihydrooxecine-8,10-dione
SMILESC[C@@H]1C/C=C\C=C\C(=O)CC(=O)O1
InChIInChI=1S/C10H12O3/c1-8-5-3-2-4-6-9(11)7-10(12)13-8/h2-4,6,8H,5,7H2,1H3/b3-2-,6-4+/t8-/m1/s1
InChIKeyATNQPBLKBJJYFA-UEEASKOISA-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': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4Z,6E)-2-methyl-2,3-dihydrooxecine-8,10-dione?
The IUPAC name of (2R,4Z,6E)-2-methyl-2,3-dihydrooxecine-8,10-dione (CID 135011406) is (2R,4Z,6E)-2-methyl-2,3-dihydrooxecine-8,10-dione.
What is the SMILES notation for (2R,4Z,6E)-2-methyl-2,3-dihydrooxecine-8,10-dione?
The canonical SMILES for (2R,4Z,6E)-2-methyl-2,3-dihydrooxecine-8,10-dione is C[C@@H]1C/C=C\C=C\C(=O)CC(=O)O1.
What is the InChIKey of (2R,4Z,6E)-2-methyl-2,3-dihydrooxecine-8,10-dione?
The InChIKey is ATNQPBLKBJJYFA-UEEASKOISA-N. The full InChI is InChI=1S/C10H12O3/c1-8-5-3-2-4-6-9(11)7-10(12)13-8/h2-4,6,8H,5,7H2,1H3/b3-2-,6-4+/t8-/m1/s1.
What are the key properties of (2R,4Z,6E)-2-methyl-2,3-dihydrooxecine-8,10-dione?
(2R,4Z,6E)-2-methyl-2,3-dihydrooxecine-8,10-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 (2R,4Z,6E)-2-methyl-2,3-dihydrooxecine-8,10-dione is sourced from PubChem (CID 135011406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).