butyl 2-methylprop-2-enoate;ethene;oxiran-2-ylmethyl prop-2-enoate

C16H26O5 — CID 135308468

IUPACbutyl 2-methylprop-2-enoate;ethene;oxiran-2-ylmethyl prop-2-enoate
SMILESC=C.C=C(C)C(=O)OCCCC.C=CC(=O)OCC1CO1
InChIInChI=1S/C8H14O2.C6H8O3.C2H4/c1-4-5-6-10-8(9)7(2)3;1-2-6(7)9-4-5-3-8-5;1-2/h2,4-6H2,1,3H3;2,5H,1,3-4H2;1-2H2
InChIKeyDXKGDLOANGUQCA-UHFFFAOYSA-N
MW298.38 g/mol
LogP2.82
Rot. Bonds7

About butyl 2-methylprop-2-enoate;ethene;oxiran-2-ylmethyl prop-2-enoate

butyl 2-methylprop-2-enoate;ethene;oxiran-2-ylmethyl prop-2-enoate (PubChem CID 135308468) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is butyl 2-methylprop-2-enoate;ethene;oxiran-2-ylmethyl prop-2-enoate.

Molecular Properties

Compound Namebutyl 2-methylprop-2-enoate;ethene;oxiran-2-ylmethyl prop-2-enoate
PubChem CID135308468
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Namebutyl 2-methylprop-2-enoate;ethene;oxiran-2-ylmethyl prop-2-enoate
SMILESC=C.C=C(C)C(=O)OCCCC.C=CC(=O)OCC1CO1
InChIInChI=1S/C8H14O2.C6H8O3.C2H4/c1-4-5-6-10-8(9)7(2)3;1-2-6(7)9-4-5-3-8-5;1-2/h2,4-6H2,1,3H3;2,5H,1,3-4H2;1-2H2
InChIKeyDXKGDLOANGUQCA-UHFFFAOYSA-N
XLogP2.82
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

butyl 2-methylprop-2-enoate;oxiran-2-ylmethyl prop-2-enoate
CID 88777427
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 6454134
butyl prop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87732224
4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87727049
dibutyl (Z)-but-2-enedioate;ethenyl acetate;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enoic acid
CID 6440984
butyl 2-methylprop-2-enoate;octadecyl prop-2-enoate
CID 87991734
N-butoxy-N-methylprop-2-enamide;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enoic acid
CID 174830749
ethanol;oxiran-2-ylmethyl prop-2-enoate
CID 87285027
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid
CID 161441199
butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate
CID 23051015
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

Frequently Asked Questions

What is the IUPAC name of butyl 2-methylprop-2-enoate;ethene;oxiran-2-ylmethyl prop-2-enoate?
The IUPAC name of butyl 2-methylprop-2-enoate;ethene;oxiran-2-ylmethyl prop-2-enoate (CID 135308468) is butyl 2-methylprop-2-enoate;ethene;oxiran-2-ylmethyl prop-2-enoate.
What is the SMILES notation for butyl 2-methylprop-2-enoate;ethene;oxiran-2-ylmethyl prop-2-enoate?
The canonical SMILES for butyl 2-methylprop-2-enoate;ethene;oxiran-2-ylmethyl prop-2-enoate is C=C.C=C(C)C(=O)OCCCC.C=CC(=O)OCC1CO1.
What is the InChIKey of butyl 2-methylprop-2-enoate;ethene;oxiran-2-ylmethyl prop-2-enoate?
The InChIKey is DXKGDLOANGUQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2.C6H8O3.C2H4/c1-4-5-6-10-8(9)7(2)3;1-2-6(7)9-4-5-3-8-5;1-2/h2,4-6H2,1,3H3;2,5H,1,3-4H2;1-2H2.
What are the key properties of butyl 2-methylprop-2-enoate;ethene;oxiran-2-ylmethyl prop-2-enoate?
butyl 2-methylprop-2-enoate;ethene;oxiran-2-ylmethyl prop-2-enoate has a molecular weight of 298.38 g/mol, XLogP of 2.82, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-methylprop-2-enoate;ethene;oxiran-2-ylmethyl prop-2-enoate is sourced from PubChem (CID 135308468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).