(E)-1-[(2S)-3-tert-butyloxiran-2-yl]-4,4-dimethylpent-1-en-3-one

C13H22O2 — CID 59912158

IUPAC(E)-1-[(2S)-3-tert-butyloxiran-2-yl]-4,4-dimethylpent-1-en-3-one
SMILESCC(C)(C)C(=O)/C=C/[C@@H]1OC1C(C)(C)C
InChIInChI=1S/C13H22O2/c1-12(2,3)10(14)8-7-9-11(15-9)13(4,5)6/h7-9,11H,1-6H3/b8-7+/t9-,11?/m0/s1
InChIKeyGSDYJYOQAHEYHZ-VCMSZYDCSA-N
MW210.32 g/mol
LogP2.97
Rot. Bonds2

About (E)-1-[(2S)-3-tert-butyloxiran-2-yl]-4,4-dimethylpent-1-en-3-one

(E)-1-[(2S)-3-tert-butyloxiran-2-yl]-4,4-dimethylpent-1-en-3-one (PubChem CID 59912158) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (E)-1-[(2S)-3-tert-butyloxiran-2-yl]-4,4-dimethylpent-1-en-3-one.

Molecular Properties

Compound Name(E)-1-[(2S)-3-tert-butyloxiran-2-yl]-4,4-dimethylpent-1-en-3-one
PubChem CID59912158
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(E)-1-[(2S)-3-tert-butyloxiran-2-yl]-4,4-dimethylpent-1-en-3-one
SMILESCC(C)(C)C(=O)/C=C/[C@@H]1OC1C(C)(C)C
InChIInChI=1S/C13H22O2/c1-12(2,3)10(14)8-7-9-11(15-9)13(4,5)6/h7-9,11H,1-6H3/b8-7+/t9-,11?/m0/s1
InChIKeyGSDYJYOQAHEYHZ-VCMSZYDCSA-N
XLogP2.97
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

3-tert-butyloxirane-2-carbaldehyde
CID 86067603
1-hydroxy-4,4-dimethylpent-1-en-3-one
CID 40507364
(Z)-1-chloro-4,4-dimethylpent-1-en-3-one
CID 101417122
(Z)-1-fluoro-4,4-dimethylpent-1-en-3-one
CID 118186770
(E)-2,2-dimethylhept-4-en-3-one
CID 12757137
(E)-6-hydroxy-2,2-dimethylhept-4-en-3-one
CID 130038234
(E,6S)-6-hydroxy-2,2-dimethylhept-4-en-3-one
CID 10702067
(E)-6-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-2,2-dimethylhex-4-en-3-one
CID 131972871
(E)-1-[3,5-bis[(E)-4,4-dimethyl-3-oxopent-1-enyl]phenyl]-4,4-dimethylpent-1-en-3-one
CID 11429723
(Z)-2,2-dimethyloct-4-en-3-one
CID 131248601
(4E,6E)-2,2-dimethylnona-4,6-dien-3-one
CID 88588845
3-(3-hydroxyoxiran-2-yl)prop-2-enoic acid
CID 123311336

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2S)-3-tert-butyloxiran-2-yl]-4,4-dimethylpent-1-en-3-one?
The IUPAC name of (E)-1-[(2S)-3-tert-butyloxiran-2-yl]-4,4-dimethylpent-1-en-3-one (CID 59912158) is (E)-1-[(2S)-3-tert-butyloxiran-2-yl]-4,4-dimethylpent-1-en-3-one.
What is the SMILES notation for (E)-1-[(2S)-3-tert-butyloxiran-2-yl]-4,4-dimethylpent-1-en-3-one?
The canonical SMILES for (E)-1-[(2S)-3-tert-butyloxiran-2-yl]-4,4-dimethylpent-1-en-3-one is CC(C)(C)C(=O)/C=C/[C@@H]1OC1C(C)(C)C.
What is the InChIKey of (E)-1-[(2S)-3-tert-butyloxiran-2-yl]-4,4-dimethylpent-1-en-3-one?
The InChIKey is GSDYJYOQAHEYHZ-VCMSZYDCSA-N. The full InChI is InChI=1S/C13H22O2/c1-12(2,3)10(14)8-7-9-11(15-9)13(4,5)6/h7-9,11H,1-6H3/b8-7+/t9-,11?/m0/s1.
What are the key properties of (E)-1-[(2S)-3-tert-butyloxiran-2-yl]-4,4-dimethylpent-1-en-3-one?
(E)-1-[(2S)-3-tert-butyloxiran-2-yl]-4,4-dimethylpent-1-en-3-one has a molecular weight of 210.32 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(2S)-3-tert-butyloxiran-2-yl]-4,4-dimethylpent-1-en-3-one is sourced from PubChem (CID 59912158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).