3-[2-(3-acetyl-2-oxooxolan-3-yl)prop-2-enyl]-3-methylpentane-2,4-dione

C15H20O5 — CID 134863356

IUPAC3-[2-(3-acetyl-2-oxooxolan-3-yl)prop-2-enyl]-3-methylpentane-2,4-dione
SMILESC=C(CC(C)(C(C)=O)C(C)=O)C1(C(C)=O)CCOC1=O
InChIInChI=1S/C15H20O5/c1-9(8-14(5,10(2)16)11(3)17)15(12(4)18)6-7-20-13(15)19/h1,6-8H2,2-5H3
InChIKeyFGVVKZXOISLJPC-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.64
Rot. Bonds6

About 3-[2-(3-acetyl-2-oxooxolan-3-yl)prop-2-enyl]-3-methylpentane-2,4-dione

3-[2-(3-acetyl-2-oxooxolan-3-yl)prop-2-enyl]-3-methylpentane-2,4-dione (PubChem CID 134863356) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is 3-[2-(3-acetyl-2-oxooxolan-3-yl)prop-2-enyl]-3-methylpentane-2,4-dione.

Molecular Properties

Compound Name3-[2-(3-acetyl-2-oxooxolan-3-yl)prop-2-enyl]-3-methylpentane-2,4-dione
PubChem CID134863356
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name3-[2-(3-acetyl-2-oxooxolan-3-yl)prop-2-enyl]-3-methylpentane-2,4-dione
SMILESC=C(CC(C)(C(C)=O)C(C)=O)C1(C(C)=O)CCOC1=O
InChIInChI=1S/C15H20O5/c1-9(8-14(5,10(2)16)11(3)17)15(12(4)18)6-7-20-13(15)19/h1,6-8H2,2-5H3
InChIKeyFGVVKZXOISLJPC-UHFFFAOYSA-N
XLogP1.64
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-[2-(3-acetyl-2-oxooxolan-3-yl)prop-2-enyl]-3-methylpentane-2,4-dione?
The IUPAC name of 3-[2-(3-acetyl-2-oxooxolan-3-yl)prop-2-enyl]-3-methylpentane-2,4-dione (CID 134863356) is 3-[2-(3-acetyl-2-oxooxolan-3-yl)prop-2-enyl]-3-methylpentane-2,4-dione.
What is the SMILES notation for 3-[2-(3-acetyl-2-oxooxolan-3-yl)prop-2-enyl]-3-methylpentane-2,4-dione?
The canonical SMILES for 3-[2-(3-acetyl-2-oxooxolan-3-yl)prop-2-enyl]-3-methylpentane-2,4-dione is C=C(CC(C)(C(C)=O)C(C)=O)C1(C(C)=O)CCOC1=O.
What is the InChIKey of 3-[2-(3-acetyl-2-oxooxolan-3-yl)prop-2-enyl]-3-methylpentane-2,4-dione?
The InChIKey is FGVVKZXOISLJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5/c1-9(8-14(5,10(2)16)11(3)17)15(12(4)18)6-7-20-13(15)19/h1,6-8H2,2-5H3.
What are the key properties of 3-[2-(3-acetyl-2-oxooxolan-3-yl)prop-2-enyl]-3-methylpentane-2,4-dione?
3-[2-(3-acetyl-2-oxooxolan-3-yl)prop-2-enyl]-3-methylpentane-2,4-dione has a molecular weight of 280.32 g/mol, XLogP of 1.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-acetyl-2-oxooxolan-3-yl)prop-2-enyl]-3-methylpentane-2,4-dione is sourced from PubChem (CID 134863356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).