2-ethyl-1-(2,2,5,5-tetramethyloxolan-3-yl)but-2-en-1-one

C14H24O2 — CID 103447272

IUPAC2-ethyl-1-(2,2,5,5-tetramethyloxolan-3-yl)but-2-en-1-one
SMILESCC=C(CC)C(=O)C1CC(C)(C)OC1(C)C
InChIInChI=1S/C14H24O2/c1-7-10(8-2)12(15)11-9-13(3,4)16-14(11,5)6/h7,11H,8-9H2,1-6H3
InChIKeySYHVDRNJUNFVDZ-UHFFFAOYSA-N
MW224.34 g/mol
LogP3.51
Rot. Bonds3

About 2-ethyl-1-(2,2,5,5-tetramethyloxolan-3-yl)but-2-en-1-one

2-ethyl-1-(2,2,5,5-tetramethyloxolan-3-yl)but-2-en-1-one (PubChem CID 103447272) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is 2-ethyl-1-(2,2,5,5-tetramethyloxolan-3-yl)but-2-en-1-one.

Molecular Properties

Compound Name2-ethyl-1-(2,2,5,5-tetramethyloxolan-3-yl)but-2-en-1-one
PubChem CID103447272
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name2-ethyl-1-(2,2,5,5-tetramethyloxolan-3-yl)but-2-en-1-one
SMILESCC=C(CC)C(=O)C1CC(C)(C)OC1(C)C
InChIInChI=1S/C14H24O2/c1-7-10(8-2)12(15)11-9-13(3,4)16-14(11,5)6/h7,11H,8-9H2,1-6H3
InChIKeySYHVDRNJUNFVDZ-UHFFFAOYSA-N
XLogP3.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-ethyl-1-(2,2,5,5-tetramethyloxolan-3-yl)but-2-en-1-one?
The IUPAC name of 2-ethyl-1-(2,2,5,5-tetramethyloxolan-3-yl)but-2-en-1-one (CID 103447272) is 2-ethyl-1-(2,2,5,5-tetramethyloxolan-3-yl)but-2-en-1-one.
What is the SMILES notation for 2-ethyl-1-(2,2,5,5-tetramethyloxolan-3-yl)but-2-en-1-one?
The canonical SMILES for 2-ethyl-1-(2,2,5,5-tetramethyloxolan-3-yl)but-2-en-1-one is CC=C(CC)C(=O)C1CC(C)(C)OC1(C)C.
What is the InChIKey of 2-ethyl-1-(2,2,5,5-tetramethyloxolan-3-yl)but-2-en-1-one?
The InChIKey is SYHVDRNJUNFVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2/c1-7-10(8-2)12(15)11-9-13(3,4)16-14(11,5)6/h7,11H,8-9H2,1-6H3.
What are the key properties of 2-ethyl-1-(2,2,5,5-tetramethyloxolan-3-yl)but-2-en-1-one?
2-ethyl-1-(2,2,5,5-tetramethyloxolan-3-yl)but-2-en-1-one has a molecular weight of 224.34 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-(2,2,5,5-tetramethyloxolan-3-yl)but-2-en-1-one is sourced from PubChem (CID 103447272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).