but-2-ene;1-ethoxyethyl 2-methylidenebutaneperoxoate

C13H24O4 — CID 174862955

IUPACbut-2-ene;1-ethoxyethyl 2-methylidenebutaneperoxoate
SMILESC=C(CC)C(=O)OOC(C)OCC.CC=CC
InChIInChI=1S/C9H16O4.C4H8/c1-5-7(3)9(10)13-12-8(4)11-6-2;1-3-4-2/h8H,3,5-6H2,1-2,4H3;3-4H,1-2H3
InChIKeyFAWWJTMOIFTCCW-UHFFFAOYSA-N
MW244.33 g/mol
LogP3.39
Rot. Bonds6

About but-2-ene;1-ethoxyethyl 2-methylidenebutaneperoxoate

but-2-ene;1-ethoxyethyl 2-methylidenebutaneperoxoate (PubChem CID 174862955) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is but-2-ene;1-ethoxyethyl 2-methylidenebutaneperoxoate.

Molecular Properties

Compound Namebut-2-ene;1-ethoxyethyl 2-methylidenebutaneperoxoate
PubChem CID174862955
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Namebut-2-ene;1-ethoxyethyl 2-methylidenebutaneperoxoate
SMILESC=C(CC)C(=O)OOC(C)OCC.CC=CC
InChIInChI=1S/C9H16O4.C4H8/c1-5-7(3)9(10)13-12-8(4)11-6-2;1-3-4-2/h8H,3,5-6H2,1-2,4H3;3-4H,1-2H3
InChIKeyFAWWJTMOIFTCCW-UHFFFAOYSA-N
XLogP3.39
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

1-Ethoxyethyl 2-methylidenebutaneperoxoate
CID 87173611
1-Ethoxypropyl 2-methylprop-2-eneperoxoate
CID 87228105
1-Hydroxypropyl prop-2-enoate;2-methylidenebutaneperoxoic acid
CID 87804861
1-Butoxyethyl 2-methylidenebutaneperoxoate
CID 87899895
1-Methoxyethyl 2-methylidenebutaneperoxoate
CID 87983344
1-(1-Butoxycarbonyloxyethoxy)ethyl 2-methylprop-2-eneperoxoate
CID 88656266
1-Ethenoxyethyl 2-methylidenebutaneperoxoate
CID 118386809
1-(2-Methylprop-2-enoyloxy)prop-2-enyl butanoate
CID 135363368
1-Ethoxyethyl 2-methylpent-2-eneperoxoate
CID 173247823
1-(2-Methylprop-2-enoyloxy)propyl 2-methylidenebutanoate
CID 174614497
1-[2-(Ethoxymethylidene)butanoylperoxy]ethyl 2-methylprop-2-enoate
CID 174742555
1-Ethoxyethyl 2-methylidenebutaneperoxoate;methyl 2-methylprop-2-enoate
CID 174956406

Frequently Asked Questions

What is the IUPAC name of but-2-ene;1-ethoxyethyl 2-methylidenebutaneperoxoate?
The IUPAC name of but-2-ene;1-ethoxyethyl 2-methylidenebutaneperoxoate (CID 174862955) is but-2-ene;1-ethoxyethyl 2-methylidenebutaneperoxoate.
What is the SMILES notation for but-2-ene;1-ethoxyethyl 2-methylidenebutaneperoxoate?
The canonical SMILES for but-2-ene;1-ethoxyethyl 2-methylidenebutaneperoxoate is C=C(CC)C(=O)OOC(C)OCC.CC=CC.
What is the InChIKey of but-2-ene;1-ethoxyethyl 2-methylidenebutaneperoxoate?
The InChIKey is FAWWJTMOIFTCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4.C4H8/c1-5-7(3)9(10)13-12-8(4)11-6-2;1-3-4-2/h8H,3,5-6H2,1-2,4H3;3-4H,1-2H3.
What are the key properties of but-2-ene;1-ethoxyethyl 2-methylidenebutaneperoxoate?
but-2-ene;1-ethoxyethyl 2-methylidenebutaneperoxoate has a molecular weight of 244.33 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-ene;1-ethoxyethyl 2-methylidenebutaneperoxoate is sourced from PubChem (CID 174862955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).