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

C12H20O2 — CID 103453255

IUPAC(E)-1-(2,2,5,5-tetramethyloxolan-3-yl)but-2-en-1-one
SMILESC/C=C/C(=O)C1CC(C)(C)OC1(C)C
InChIInChI=1S/C12H20O2/c1-6-7-10(13)9-8-11(2,3)14-12(9,4)5/h6-7,9H,8H2,1-5H3/b7-6+
InChIKeyNBVDZFALBQQUCS-VOTSOKGWSA-N
MW196.29 g/mol
LogP2.73
Rot. Bonds2

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

(E)-1-(2,2,5,5-tetramethyloxolan-3-yl)but-2-en-1-one (PubChem CID 103453255) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (E)-1-(2,2,5,5-tetramethyloxolan-3-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,2,5,5-tetramethyloxolan-3-yl)but-2-en-1-one
PubChem CID103453255
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(E)-1-(2,2,5,5-tetramethyloxolan-3-yl)but-2-en-1-one
SMILESC/C=C/C(=O)C1CC(C)(C)OC1(C)C
InChIInChI=1S/C12H20O2/c1-6-7-10(13)9-8-11(2,3)14-12(9,4)5/h6-7,9H,8H2,1-5H3/b7-6+
InChIKeyNBVDZFALBQQUCS-VOTSOKGWSA-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

(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)but-2-en-1-one?
The IUPAC name of (E)-1-(2,2,5,5-tetramethyloxolan-3-yl)but-2-en-1-one (CID 103453255) is (E)-1-(2,2,5,5-tetramethyloxolan-3-yl)but-2-en-1-one.
What is the SMILES notation for (E)-1-(2,2,5,5-tetramethyloxolan-3-yl)but-2-en-1-one?
The canonical SMILES for (E)-1-(2,2,5,5-tetramethyloxolan-3-yl)but-2-en-1-one is C/C=C/C(=O)C1CC(C)(C)OC1(C)C.
What is the InChIKey of (E)-1-(2,2,5,5-tetramethyloxolan-3-yl)but-2-en-1-one?
The InChIKey is NBVDZFALBQQUCS-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H20O2/c1-6-7-10(13)9-8-11(2,3)14-12(9,4)5/h6-7,9H,8H2,1-5H3/b7-6+.
What are the key properties of (E)-1-(2,2,5,5-tetramethyloxolan-3-yl)but-2-en-1-one?
(E)-1-(2,2,5,5-tetramethyloxolan-3-yl)but-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 (E)-1-(2,2,5,5-tetramethyloxolan-3-yl)but-2-en-1-one is sourced from PubChem (CID 103453255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).