(E)-1-(3,3-dimethyloxiran-2-yl)-4-methylpent-2-en-1-one

C10H16O2 — CID 13288666

IUPAC(E)-1-(3,3-dimethyloxiran-2-yl)-4-methylpent-2-en-1-one
SMILESCC(C)/C=C/C(=O)C1OC1(C)C
InChIInChI=1S/C10H16O2/c1-7(2)5-6-8(11)9-10(3,4)12-9/h5-7,9H,1-4H3/b6-5+
InChIKeyYYYUDSMTPQYETG-AATRIKPKSA-N
MW168.24 g/mol
LogP1.95
Rot. Bonds3

About (E)-1-(3,3-dimethyloxiran-2-yl)-4-methylpent-2-en-1-one

(E)-1-(3,3-dimethyloxiran-2-yl)-4-methylpent-2-en-1-one (PubChem CID 13288666) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (E)-1-(3,3-dimethyloxiran-2-yl)-4-methylpent-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,3-dimethyloxiran-2-yl)-4-methylpent-2-en-1-one
PubChem CID13288666
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(E)-1-(3,3-dimethyloxiran-2-yl)-4-methylpent-2-en-1-one
SMILESCC(C)/C=C/C(=O)C1OC1(C)C
InChIInChI=1S/C10H16O2/c1-7(2)5-6-8(11)9-10(3,4)12-9/h5-7,9H,1-4H3/b6-5+
InChIKeyYYYUDSMTPQYETG-AATRIKPKSA-N
XLogP1.95
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.95
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

1-(3,3-dimethyl-2-bicyclo[2.2.1]hept-5-enyl)-4-methylpent-2-en-1-one
CID 54443535
(E)-1-[(4R,5R)-5-[(R)-1,3-dithian-2-yl(methoxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpent-2-en-1-one
CID 139260466
(E,2S)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-methylhept-4-en-3-one
CID 102441804
5-methylhex-3-en-2-one;palladium(2+);dichloride
CID 173341273
(1E,4E)-1-hydroxy-6-methylhepta-1,4-dien-3-one
CID 171377981
(2S)-1-[(2S)-3,3-dimethyloxiran-2-yl]propan-2-ol
CID 102348877
(E,3E)-3-ethylidene-6-methylhept-4-en-2-one
CID 91250506
(E)-2,6-dimethylhept-4-en-3-one;2,4-dimethylpentan-3-one
CID 161014897
(E)-1-fluoro-5-methylhex-3-en-2-one
CID 12954299
3-(2,3-dimethyloxiran-2-yl)butan-2-one
CID 24972629
(4R,5S)-5-[(E,1R)-1-hydroxy-4-methylpent-2-enyl]-N-methoxy-N,2,2-trimethyl-1,3-dioxolane-4-carboxamide
CID 139260459
sodium 3-methyl-3-propan-2-yloxirane-2-carboxylic acid
CID 54606526

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,3-dimethyloxiran-2-yl)-4-methylpent-2-en-1-one?
The IUPAC name of (E)-1-(3,3-dimethyloxiran-2-yl)-4-methylpent-2-en-1-one (CID 13288666) is (E)-1-(3,3-dimethyloxiran-2-yl)-4-methylpent-2-en-1-one.
What is the SMILES notation for (E)-1-(3,3-dimethyloxiran-2-yl)-4-methylpent-2-en-1-one?
The canonical SMILES for (E)-1-(3,3-dimethyloxiran-2-yl)-4-methylpent-2-en-1-one is CC(C)/C=C/C(=O)C1OC1(C)C.
What is the InChIKey of (E)-1-(3,3-dimethyloxiran-2-yl)-4-methylpent-2-en-1-one?
The InChIKey is YYYUDSMTPQYETG-AATRIKPKSA-N. The full InChI is InChI=1S/C10H16O2/c1-7(2)5-6-8(11)9-10(3,4)12-9/h5-7,9H,1-4H3/b6-5+.
What are the key properties of (E)-1-(3,3-dimethyloxiran-2-yl)-4-methylpent-2-en-1-one?
(E)-1-(3,3-dimethyloxiran-2-yl)-4-methylpent-2-en-1-one has a molecular weight of 168.24 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,3-dimethyloxiran-2-yl)-4-methylpent-2-en-1-one is sourced from PubChem (CID 13288666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).