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

C12H20O2 — CID 103446336

IUPAC2-methyl-1-(2,2,5,5-tetramethyloxolan-3-yl)prop-2-en-1-one
SMILESC=C(C)C(=O)C1CC(C)(C)OC1(C)C
InChIInChI=1S/C12H20O2/c1-8(2)10(13)9-7-11(3,4)14-12(9,5)6/h9H,1,7H2,2-6H3
InChIKeyDMVAZCCIMFFWRG-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.73
Rot. Bonds2

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

2-methyl-1-(2,2,5,5-tetramethyloxolan-3-yl)prop-2-en-1-one (PubChem CID 103446336) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 2-methyl-1-(2,2,5,5-tetramethyloxolan-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name2-methyl-1-(2,2,5,5-tetramethyloxolan-3-yl)prop-2-en-1-one
PubChem CID103446336
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name2-methyl-1-(2,2,5,5-tetramethyloxolan-3-yl)prop-2-en-1-one
SMILESC=C(C)C(=O)C1CC(C)(C)OC1(C)C
InChIInChI=1S/C12H20O2/c1-8(2)10(13)9-7-11(3,4)14-12(9,5)6/h9H,1,7H2,2-6H3
InChIKeyDMVAZCCIMFFWRG-UHFFFAOYSA-N
XLogP2.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.73
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

1-(5,5-Dimethyloxolan-3-yl)but-3-en-1-one
CID 23384679
1-[(3R)-5,5-dimethyloxolan-3-yl]but-3-en-1-one
CID 59911222
2-Methyl-1-(oxolan-3-yl)prop-2-en-1-one
CID 79190486
2-Methyl-1-[4-(2-methylprop-2-enoyl)oxolan-3-yl]prop-2-en-1-one
CID 129205477
3-Methylidene-1-(oxolan-3-yl)pentan-1-one
CID 66043837
2-Ethyl-1-(2,2,5,5-tetramethyloxolan-3-yl)but-2-en-1-one
CID 103447272
Cyclopenten-1-yl-(2,2,5,5-tetramethyloxolan-3-yl)methanone
CID 103447978
1-(2,2,5,5-Tetramethyloxolan-3-yl)prop-2-en-1-one
CID 103453543
1-(2-Ethyloxolan-3-yl)-2-methylprop-2-en-1-one
CID 105743620
4-Methyl-1-(oxolan-3-yl)pent-4-en-1-one
CID 114473588
1-(2,2,5,5-Tetramethyloxolan-3-yl)but-3-en-1-one
CID 114622545
3-Methyl-1-(2,4,5-trimethyloxolan-3-yl)but-3-en-1-one
CID 115780464

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2,2,5,5-tetramethyloxolan-3-yl)prop-2-en-1-one?
The IUPAC name of 2-methyl-1-(2,2,5,5-tetramethyloxolan-3-yl)prop-2-en-1-one (CID 103446336) is 2-methyl-1-(2,2,5,5-tetramethyloxolan-3-yl)prop-2-en-1-one.
What is the SMILES notation for 2-methyl-1-(2,2,5,5-tetramethyloxolan-3-yl)prop-2-en-1-one?
The canonical SMILES for 2-methyl-1-(2,2,5,5-tetramethyloxolan-3-yl)prop-2-en-1-one is C=C(C)C(=O)C1CC(C)(C)OC1(C)C.
What is the InChIKey of 2-methyl-1-(2,2,5,5-tetramethyloxolan-3-yl)prop-2-en-1-one?
The InChIKey is DMVAZCCIMFFWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-8(2)10(13)9-7-11(3,4)14-12(9,5)6/h9H,1,7H2,2-6H3.
What are the key properties of 2-methyl-1-(2,2,5,5-tetramethyloxolan-3-yl)prop-2-en-1-one?
2-methyl-1-(2,2,5,5-tetramethyloxolan-3-yl)prop-2-en-1-one has a molecular weight of 196.29 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2,2,5,5-tetramethyloxolan-3-yl)prop-2-en-1-one is sourced from PubChem (CID 103446336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).