1-[2-(prop-2-enoxymethyl)oxiran-2-yl]butan-1-one

C10H16O3 — CID 141095503

IUPAC1-[2-(prop-2-enoxymethyl)oxiran-2-yl]butan-1-one
SMILESC=CCOCC1(C(=O)CCC)CO1
InChIInChI=1S/C10H16O3/c1-3-5-9(11)10(8-13-10)7-12-6-4-2/h4H,2-3,5-8H2,1H3
InChIKeyAAXLSLDRUIRLFI-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.33
Rot. Bonds7

About 1-[2-(prop-2-enoxymethyl)oxiran-2-yl]butan-1-one

1-[2-(prop-2-enoxymethyl)oxiran-2-yl]butan-1-one (PubChem CID 141095503) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is 1-[2-(prop-2-enoxymethyl)oxiran-2-yl]butan-1-one.

Molecular Properties

Compound Name1-[2-(prop-2-enoxymethyl)oxiran-2-yl]butan-1-one
PubChem CID141095503
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name1-[2-(prop-2-enoxymethyl)oxiran-2-yl]butan-1-one
SMILESC=CCOCC1(C(=O)CCC)CO1
InChIInChI=1S/C10H16O3/c1-3-5-9(11)10(8-13-10)7-12-6-4-2/h4H,2-3,5-8H2,1H3
InChIKeyAAXLSLDRUIRLFI-UHFFFAOYSA-N
XLogP1.33
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(prop-2-enoxymethyl)oxiran-2-ol
CID 141346894
(E)-3-hydroxy-2-prop-2-enoxyhex-2-enoic acid
CID 87763279
1-bromo-1-(prop-2-enoxymethyl)cyclopropane
CID 155943507
ethenyl butanoate;prop-2-enyl 2-methylprop-2-enoate
CID 174874911
carbonic acid;prop-1-ene;3-prop-2-enoxyprop-1-ene
CID 87667724
propan-2-one;prop-2-enyl propanoate
CID 174904905
butan-2-one;prop-2-enyl acetate
CID 118347758
(3S,4R,5S)-4-hydroxy-5-methoxy-4-(prop-2-enoxymethyl)-1-oxaspiro[2.5]octan-6-one
CID 11379502
4-ethyl-2,2-dimethyl-4-(prop-2-enoxymethyl)-1,3-dioxane
CID 22011168
prop-2-enyl pentadecanoate
CID 87531612
ethoxyethane;prop-2-enyl 2-methylprop-2-enoate
CID 87074537
prop-2-enyl tridecanoate
CID 91752122

Frequently Asked Questions

What is the IUPAC name of 1-[2-(prop-2-enoxymethyl)oxiran-2-yl]butan-1-one?
The IUPAC name of 1-[2-(prop-2-enoxymethyl)oxiran-2-yl]butan-1-one (CID 141095503) is 1-[2-(prop-2-enoxymethyl)oxiran-2-yl]butan-1-one.
What is the SMILES notation for 1-[2-(prop-2-enoxymethyl)oxiran-2-yl]butan-1-one?
The canonical SMILES for 1-[2-(prop-2-enoxymethyl)oxiran-2-yl]butan-1-one is C=CCOCC1(C(=O)CCC)CO1.
What is the InChIKey of 1-[2-(prop-2-enoxymethyl)oxiran-2-yl]butan-1-one?
The InChIKey is AAXLSLDRUIRLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-3-5-9(11)10(8-13-10)7-12-6-4-2/h4H,2-3,5-8H2,1H3.
What are the key properties of 1-[2-(prop-2-enoxymethyl)oxiran-2-yl]butan-1-one?
1-[2-(prop-2-enoxymethyl)oxiran-2-yl]butan-1-one has a molecular weight of 184.23 g/mol, XLogP of 1.33, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(prop-2-enoxymethyl)oxiran-2-yl]butan-1-one is sourced from PubChem (CID 141095503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).