2-methyl-1-[4-(2-methylprop-2-enoyl)oxolan-3-yl]prop-2-en-1-one

C12H16O3 — CID 129205477

IUPAC2-methyl-1-[4-(2-methylprop-2-enoyl)oxolan-3-yl]prop-2-en-1-one
SMILESC=C(C)C(=O)C1COCC1C(=O)C(=C)C
InChIInChI=1S/C12H16O3/c1-7(2)11(13)9-5-15-6-10(9)12(14)8(3)4/h9-10H,1,3,5-6H2,2,4H3
InChIKeyPZSLLSWJCYZFDV-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.54
Rot. Bonds4

About 2-methyl-1-[4-(2-methylprop-2-enoyl)oxolan-3-yl]prop-2-en-1-one

2-methyl-1-[4-(2-methylprop-2-enoyl)oxolan-3-yl]prop-2-en-1-one (PubChem CID 129205477) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 2-methyl-1-[4-(2-methylprop-2-enoyl)oxolan-3-yl]prop-2-en-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-(2-methylprop-2-enoyl)oxolan-3-yl]prop-2-en-1-one
PubChem CID129205477
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name2-methyl-1-[4-(2-methylprop-2-enoyl)oxolan-3-yl]prop-2-en-1-one
SMILESC=C(C)C(=O)C1COCC1C(=O)C(=C)C
InChIInChI=1S/C12H16O3/c1-7(2)11(13)9-5-15-6-10(9)12(14)8(3)4/h9-10H,1,3,5-6H2,2,4H3
InChIKeyPZSLLSWJCYZFDV-UHFFFAOYSA-N
XLogP1.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(2-methylprop-2-enoyl)oxolan-3-yl]prop-2-en-1-one?
The IUPAC name of 2-methyl-1-[4-(2-methylprop-2-enoyl)oxolan-3-yl]prop-2-en-1-one (CID 129205477) is 2-methyl-1-[4-(2-methylprop-2-enoyl)oxolan-3-yl]prop-2-en-1-one.
What is the SMILES notation for 2-methyl-1-[4-(2-methylprop-2-enoyl)oxolan-3-yl]prop-2-en-1-one?
The canonical SMILES for 2-methyl-1-[4-(2-methylprop-2-enoyl)oxolan-3-yl]prop-2-en-1-one is C=C(C)C(=O)C1COCC1C(=O)C(=C)C.
What is the InChIKey of 2-methyl-1-[4-(2-methylprop-2-enoyl)oxolan-3-yl]prop-2-en-1-one?
The InChIKey is PZSLLSWJCYZFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-7(2)11(13)9-5-15-6-10(9)12(14)8(3)4/h9-10H,1,3,5-6H2,2,4H3.
What are the key properties of 2-methyl-1-[4-(2-methylprop-2-enoyl)oxolan-3-yl]prop-2-en-1-one?
2-methyl-1-[4-(2-methylprop-2-enoyl)oxolan-3-yl]prop-2-en-1-one has a molecular weight of 208.26 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(2-methylprop-2-enoyl)oxolan-3-yl]prop-2-en-1-one is sourced from PubChem (CID 129205477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).