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

C13H22O2 — CID 103454115

IUPAC(E)-1-(2,2,5,5-tetramethyloxolan-3-yl)pent-2-en-1-one
SMILESCC/C=C/C(=O)C1CC(C)(C)OC1(C)C
InChIInChI=1S/C13H22O2/c1-6-7-8-11(14)10-9-12(2,3)15-13(10,4)5/h7-8,10H,6,9H2,1-5H3/b8-7+
InChIKeyMYSYPFOPUJSIMF-BQYQJAHWSA-N
MW210.32 g/mol
LogP3.12
Rot. Bonds3

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

(E)-1-(2,2,5,5-tetramethyloxolan-3-yl)pent-2-en-1-one (PubChem CID 103454115) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (E)-1-(2,2,5,5-tetramethyloxolan-3-yl)pent-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,2,5,5-tetramethyloxolan-3-yl)pent-2-en-1-one
PubChem CID103454115
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(E)-1-(2,2,5,5-tetramethyloxolan-3-yl)pent-2-en-1-one
SMILESCC/C=C/C(=O)C1CC(C)(C)OC1(C)C
InChIInChI=1S/C13H22O2/c1-6-7-8-11(14)10-9-12(2,3)15-13(10,4)5/h7-8,10H,6,9H2,1-5H3/b8-7+
InChIKeyMYSYPFOPUJSIMF-BQYQJAHWSA-N
XLogP3.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.12
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

(3aS,6aR)-3,3-dimethyl-3a,6a-dihydro-1H-cyclopenta[c]furan-4-one
CID 134854498
(3aR,6aS)-3,3-dimethyl-3a,6a-dihydro-1H-cyclopenta[c]furan-6-one
CID 134854582
tert-butyl (1S,6R)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
CID 135055977
(5-But-3-enyl-1-methyl-4-oxocyclopent-2-en-1-yl) acetate
CID 13517269
1,3,3a,7a-Tetrahydro-2-benzofuran-4,7-dione
CID 69057648
[5-[(Z)-hex-3-enyl]-1-methyl-4-oxocyclopent-2-en-1-yl] acetate
CID 70426035
3-(7-Methyloct-2-enoyl)oxolane-2,5-dione
CID 88282427
1-(4-But-2-enoyloxolan-3-yl)but-2-en-1-one
CID 141530626
3-Oct-2-enoyloxolane-2,5-dione
CID 170781808
(3S,4R)-3-[(E)-but-2-enoyl]-4-prop-2-enyloxolan-2-one
CID 10058456
Tert-butyl 3-methyl-2-oxocyclopent-3-ene-1-carboxylate
CID 24773142
Tert-butyl 2-oxocyclohex-3-ene-1-carboxylate
CID 86258730

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,2,5,5-tetramethyloxolan-3-yl)pent-2-en-1-one?
The IUPAC name of (E)-1-(2,2,5,5-tetramethyloxolan-3-yl)pent-2-en-1-one (CID 103454115) is (E)-1-(2,2,5,5-tetramethyloxolan-3-yl)pent-2-en-1-one.
What is the SMILES notation for (E)-1-(2,2,5,5-tetramethyloxolan-3-yl)pent-2-en-1-one?
The canonical SMILES for (E)-1-(2,2,5,5-tetramethyloxolan-3-yl)pent-2-en-1-one is CC/C=C/C(=O)C1CC(C)(C)OC1(C)C.
What is the InChIKey of (E)-1-(2,2,5,5-tetramethyloxolan-3-yl)pent-2-en-1-one?
The InChIKey is MYSYPFOPUJSIMF-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H22O2/c1-6-7-8-11(14)10-9-12(2,3)15-13(10,4)5/h7-8,10H,6,9H2,1-5H3/b8-7+.
What are the key properties of (E)-1-(2,2,5,5-tetramethyloxolan-3-yl)pent-2-en-1-one?
(E)-1-(2,2,5,5-tetramethyloxolan-3-yl)pent-2-en-1-one has a molecular weight of 210.32 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,2,5,5-tetramethyloxolan-3-yl)pent-2-en-1-one is sourced from PubChem (CID 103454115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).