1-butoxycarbonyloxyethyl 2-methylprop-2-eneperoxoate

C11H18O6 — CID 88655933

IUPAC1-butoxycarbonyloxyethyl 2-methylprop-2-eneperoxoate
SMILESC=C(C)C(=O)OOC(C)OC(=O)OCCCC
InChIInChI=1S/C11H18O6/c1-5-6-7-14-11(13)15-9(4)16-17-10(12)8(2)3/h9H,2,5-7H2,1,3-4H3
InChIKeyOIKUBBMJYWUDCK-UHFFFAOYSA-N
MW246.26 g/mol
LogP2.34
Rot. Bonds7

About 1-butoxycarbonyloxyethyl 2-methylprop-2-eneperoxoate

1-butoxycarbonyloxyethyl 2-methylprop-2-eneperoxoate (PubChem CID 88655933) has the molecular formula C11H18O6 and a molecular weight of 246.26 g/mol. Its IUPAC name is 1-butoxycarbonyloxyethyl 2-methylprop-2-eneperoxoate.

Molecular Properties

Compound Name1-butoxycarbonyloxyethyl 2-methylprop-2-eneperoxoate
PubChem CID88655933
Molecular FormulaC11H18O6
Molecular Weight246.26 g/mol
Exact Mass246.11
IUPAC Name1-butoxycarbonyloxyethyl 2-methylprop-2-eneperoxoate
SMILESC=C(C)C(=O)OOC(C)OC(=O)OCCCC
InChIInChI=1S/C11H18O6/c1-5-6-7-14-11(13)15-9(4)16-17-10(12)8(2)3/h9H,2,5-7H2,1,3-4H3
InChIKeyOIKUBBMJYWUDCK-UHFFFAOYSA-N
XLogP2.34
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-butoxy-1-oxopropan-2-yl) 2-methylprop-2-enoate
CID 58027740
butyl 2-methylprop-2-enoate;propan-2-yl 2-methylprop-2-enoate
CID 20503506
1-(2-methylbutan-2-yloxycarbonyloxy)ethyl 2-methylprop-2-eneperoxoate
CID 87518463
butyl 2-methylprop-2-enoate;methane
CID 159646333
butyl 2-methylprop-2-enoate;λ2-stannane
CID 173448670
butyl 2-methylprop-2-enoate;ethene
CID 158758814
butyl 2-methylprop-2-enoate;carbamic acid
CID 174813698
butyl 2-methylprop-2-enoate;hexyl 2-methylprop-2-enoate
CID 19882000
butyl 2-methylprop-2-enoate;methyl methanesulfonate
CID 175093027
1-butoxyethenyl 2-methylprop-2-enoate
CID 139616041
butyl 2-methylprop-2-enoate;2-methoxyethyl 2-methylprop-2-enoate
CID 88636576
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;heptadecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;nonadecyl 2-methylprop-2-enoate;nonyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 161498189

Frequently Asked Questions

What is the IUPAC name of 1-butoxycarbonyloxyethyl 2-methylprop-2-eneperoxoate?
The IUPAC name of 1-butoxycarbonyloxyethyl 2-methylprop-2-eneperoxoate (CID 88655933) is 1-butoxycarbonyloxyethyl 2-methylprop-2-eneperoxoate.
What is the SMILES notation for 1-butoxycarbonyloxyethyl 2-methylprop-2-eneperoxoate?
The canonical SMILES for 1-butoxycarbonyloxyethyl 2-methylprop-2-eneperoxoate is C=C(C)C(=O)OOC(C)OC(=O)OCCCC.
What is the InChIKey of 1-butoxycarbonyloxyethyl 2-methylprop-2-eneperoxoate?
The InChIKey is OIKUBBMJYWUDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O6/c1-5-6-7-14-11(13)15-9(4)16-17-10(12)8(2)3/h9H,2,5-7H2,1,3-4H3.
What are the key properties of 1-butoxycarbonyloxyethyl 2-methylprop-2-eneperoxoate?
1-butoxycarbonyloxyethyl 2-methylprop-2-eneperoxoate has a molecular weight of 246.26 g/mol, XLogP of 2.34, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxycarbonyloxyethyl 2-methylprop-2-eneperoxoate is sourced from PubChem (CID 88655933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).