butyl 2-methyl-3-[3-(prop-2-enoyloxymethyl)oxiran-2-yl]prop-2-enoate

C14H20O5 — CID 173441183

IUPACbutyl 2-methyl-3-[3-(prop-2-enoyloxymethyl)oxiran-2-yl]prop-2-enoate
SMILESC=CC(=O)OCC1OC1C=C(C)C(=O)OCCCC
InChIInChI=1S/C14H20O5/c1-4-6-7-17-14(16)10(3)8-11-12(19-11)9-18-13(15)5-2/h5,8,11-12H,2,4,6-7,9H2,1,3H3
InChIKeyXWBLGDRIIRLSCD-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.77
Rot. Bonds8

About butyl 2-methyl-3-[3-(prop-2-enoyloxymethyl)oxiran-2-yl]prop-2-enoate

butyl 2-methyl-3-[3-(prop-2-enoyloxymethyl)oxiran-2-yl]prop-2-enoate (PubChem CID 173441183) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is butyl 2-methyl-3-[3-(prop-2-enoyloxymethyl)oxiran-2-yl]prop-2-enoate.

Molecular Properties

Compound Namebutyl 2-methyl-3-[3-(prop-2-enoyloxymethyl)oxiran-2-yl]prop-2-enoate
PubChem CID173441183
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Namebutyl 2-methyl-3-[3-(prop-2-enoyloxymethyl)oxiran-2-yl]prop-2-enoate
SMILESC=CC(=O)OCC1OC1C=C(C)C(=O)OCCCC
InChIInChI=1S/C14H20O5/c1-4-6-7-17-14(16)10(3)8-11-12(19-11)9-18-13(15)5-2/h5,8,11-12H,2,4,6-7,9H2,1,3H3
InChIKeyXWBLGDRIIRLSCD-UHFFFAOYSA-N
XLogP1.77
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxybutyl 3-[3-(hydroxymethyl)oxiran-2-yl]-2-methylprop-2-enoate
CID 174660347
butyl 2-methylprop-2-enoate;oxiran-2-ylmethyl prop-2-enoate
CID 88777427
butyl 2-methylprop-2-enoate;ethene;oxiran-2-ylmethyl prop-2-enoate
CID 135308468
butyl 2-methylprop-2-enoate;octadecyl prop-2-enoate
CID 87991734
10-(3-pentyloxiran-2-yl)decyl prop-2-enoate
CID 141175333
butan-2-one;butyl prop-2-enoate
CID 88737685
acetic acid;butyl prop-2-enoate;prop-2-enoic acid
CID 159700661
octadecyl prop-2-enoate;tridecyl 2-methylprop-2-enoate
CID 157275770
decyl prop-2-enoate;dodecyl prop-2-enoate;nonacosyl 2-methylprop-2-enoate;nonyl prop-2-enoate;octacosyl 2-methylprop-2-enoate;triacontyl 2-methylprop-2-enoate;undecyl prop-2-enoate
CID 158639782
hexyl prop-2-enoate
CID 17259
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate;tridecyl prop-2-enoate
CID 159575283
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650

Frequently Asked Questions

What is the IUPAC name of butyl 2-methyl-3-[3-(prop-2-enoyloxymethyl)oxiran-2-yl]prop-2-enoate?
The IUPAC name of butyl 2-methyl-3-[3-(prop-2-enoyloxymethyl)oxiran-2-yl]prop-2-enoate (CID 173441183) is butyl 2-methyl-3-[3-(prop-2-enoyloxymethyl)oxiran-2-yl]prop-2-enoate.
What is the SMILES notation for butyl 2-methyl-3-[3-(prop-2-enoyloxymethyl)oxiran-2-yl]prop-2-enoate?
The canonical SMILES for butyl 2-methyl-3-[3-(prop-2-enoyloxymethyl)oxiran-2-yl]prop-2-enoate is C=CC(=O)OCC1OC1C=C(C)C(=O)OCCCC.
What is the InChIKey of butyl 2-methyl-3-[3-(prop-2-enoyloxymethyl)oxiran-2-yl]prop-2-enoate?
The InChIKey is XWBLGDRIIRLSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5/c1-4-6-7-17-14(16)10(3)8-11-12(19-11)9-18-13(15)5-2/h5,8,11-12H,2,4,6-7,9H2,1,3H3.
What are the key properties of butyl 2-methyl-3-[3-(prop-2-enoyloxymethyl)oxiran-2-yl]prop-2-enoate?
butyl 2-methyl-3-[3-(prop-2-enoyloxymethyl)oxiran-2-yl]prop-2-enoate has a molecular weight of 268.31 g/mol, XLogP of 1.77, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-methyl-3-[3-(prop-2-enoyloxymethyl)oxiran-2-yl]prop-2-enoate is sourced from PubChem (CID 173441183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).