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

C11H18O2 — CID 103453543

IUPAC1-(2,2,5,5-tetramethyloxolan-3-yl)prop-2-en-1-one
SMILESC=CC(=O)C1CC(C)(C)OC1(C)C
InChIInChI=1S/C11H18O2/c1-6-9(12)8-7-10(2,3)13-11(8,4)5/h6,8H,1,7H2,2-5H3
InChIKeyGAKOGLJWWVFTDT-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.34
Rot. Bonds2

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

1-(2,2,5,5-tetramethyloxolan-3-yl)prop-2-en-1-one (PubChem CID 103453543) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 1-(2,2,5,5-tetramethyloxolan-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(2,2,5,5-tetramethyloxolan-3-yl)prop-2-en-1-one
PubChem CID103453543
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name1-(2,2,5,5-tetramethyloxolan-3-yl)prop-2-en-1-one
SMILESC=CC(=O)C1CC(C)(C)OC1(C)C
InChIInChI=1S/C11H18O2/c1-6-9(12)8-7-10(2,3)13-11(8,4)5/h6,8H,1,7H2,2-5H3
InChIKeyGAKOGLJWWVFTDT-UHFFFAOYSA-N
XLogP2.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.34
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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Related Compounds

2-Methyl-1-(2,2,5,5-tetramethyloxolan-3-yl)prop-2-en-1-one
CID 103446336
(E)-1-(2,2,5,5-tetramethyloxolan-3-yl)but-2-en-1-one
CID 103453255
(E)-1-(2,2,5,5-tetramethyloxolan-3-yl)pent-2-en-1-one
CID 103454115
3-Methyl-1-(2,2,5,5-tetramethyloxolan-3-yl)but-2-en-1-one
CID 103455466
3-Ethyl-1-(2,2,5,5-tetramethyloxolan-3-yl)pent-2-en-1-one
CID 103458664
1-(2-Ethyloxolan-3-yl)prop-2-en-1-one
CID 105743609
1-(2,2,5,5-Tetramethyloxolan-3-yl)but-3-en-1-one
CID 114622545
1-(5-Methyloxolan-3-yl)prop-2-en-1-one
CID 114982350
1-(2,4,5-Trimethyloxolan-3-yl)prop-2-en-1-one
CID 114982407

Frequently Asked Questions

What is the IUPAC name of 1-(2,2,5,5-tetramethyloxolan-3-yl)prop-2-en-1-one?
The IUPAC name of 1-(2,2,5,5-tetramethyloxolan-3-yl)prop-2-en-1-one (CID 103453543) is 1-(2,2,5,5-tetramethyloxolan-3-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(2,2,5,5-tetramethyloxolan-3-yl)prop-2-en-1-one?
The canonical SMILES for 1-(2,2,5,5-tetramethyloxolan-3-yl)prop-2-en-1-one is C=CC(=O)C1CC(C)(C)OC1(C)C.
What is the InChIKey of 1-(2,2,5,5-tetramethyloxolan-3-yl)prop-2-en-1-one?
The InChIKey is GAKOGLJWWVFTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-6-9(12)8-7-10(2,3)13-11(8,4)5/h6,8H,1,7H2,2-5H3.
What are the key properties of 1-(2,2,5,5-tetramethyloxolan-3-yl)prop-2-en-1-one?
1-(2,2,5,5-tetramethyloxolan-3-yl)prop-2-en-1-one has a molecular weight of 182.26 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,5,5-tetramethyloxolan-3-yl)prop-2-en-1-one is sourced from PubChem (CID 103453543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).