6-methyl-3-prop-2-enyloxane-2,4-dione

C9H12O3 — CID 15470472

IUPAC6-methyl-3-prop-2-enyloxane-2,4-dione
SMILESC=CCC1C(=O)CC(C)OC1=O
InChIInChI=1S/C9H12O3/c1-3-4-7-8(10)5-6(2)12-9(7)11/h3,6-7H,1,4-5H2,2H3
InChIKeyZYQVUBNUDAOZAB-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.08
Rot. Bonds2

About 6-methyl-3-prop-2-enyloxane-2,4-dione

6-methyl-3-prop-2-enyloxane-2,4-dione (PubChem CID 15470472) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 6-methyl-3-prop-2-enyloxane-2,4-dione.

Molecular Properties

Compound Name6-methyl-3-prop-2-enyloxane-2,4-dione
PubChem CID15470472
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name6-methyl-3-prop-2-enyloxane-2,4-dione
SMILESC=CCC1C(=O)CC(C)OC1=O
InChIInChI=1S/C9H12O3/c1-3-4-7-8(10)5-6(2)12-9(7)11/h3,6-7H,1,4-5H2,2H3
InChIKeyZYQVUBNUDAOZAB-UHFFFAOYSA-N
XLogP1.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-prop-2-enyloxane-2,4-dione?
The IUPAC name of 6-methyl-3-prop-2-enyloxane-2,4-dione (CID 15470472) is 6-methyl-3-prop-2-enyloxane-2,4-dione.
What is the SMILES notation for 6-methyl-3-prop-2-enyloxane-2,4-dione?
The canonical SMILES for 6-methyl-3-prop-2-enyloxane-2,4-dione is C=CCC1C(=O)CC(C)OC1=O.
What is the InChIKey of 6-methyl-3-prop-2-enyloxane-2,4-dione?
The InChIKey is ZYQVUBNUDAOZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-3-4-7-8(10)5-6(2)12-9(7)11/h3,6-7H,1,4-5H2,2H3.
What are the key properties of 6-methyl-3-prop-2-enyloxane-2,4-dione?
6-methyl-3-prop-2-enyloxane-2,4-dione has a molecular weight of 168.19 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-prop-2-enyloxane-2,4-dione is sourced from PubChem (CID 15470472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).