(2-carboxyoxy-1-hexylperoxyethyl) 2-methylprop-2-enoate

C13H22O7 — CID 88652816

IUPAC(2-carboxyoxy-1-hexylperoxyethyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(COC(=O)O)OOCCCCCC
InChIInChI=1S/C13H22O7/c1-4-5-6-7-8-18-20-11(9-17-13(15)16)19-12(14)10(2)3/h11H,2,4-9H2,1,3H3,(H,15,16)
InChIKeyYJCNFSZOLSMPPH-UHFFFAOYSA-N
MW290.31 g/mol
LogP2.65
Rot. Bonds11

About (2-carboxyoxy-1-hexylperoxyethyl) 2-methylprop-2-enoate

(2-carboxyoxy-1-hexylperoxyethyl) 2-methylprop-2-enoate (PubChem CID 88652816) has the molecular formula C13H22O7 and a molecular weight of 290.31 g/mol. Its IUPAC name is (2-carboxyoxy-1-hexylperoxyethyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(2-carboxyoxy-1-hexylperoxyethyl) 2-methylprop-2-enoate
PubChem CID88652816
Molecular FormulaC13H22O7
Molecular Weight290.31 g/mol
Exact Mass290.14
IUPAC Name(2-carboxyoxy-1-hexylperoxyethyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(COC(=O)O)OOCCCCCC
InChIInChI=1S/C13H22O7/c1-4-5-6-7-8-18-20-11(9-17-13(15)16)19-12(14)10(2)3/h11H,2,4-9H2,1,3H3,(H,15,16)
InChIKeyYJCNFSZOLSMPPH-UHFFFAOYSA-N
XLogP2.65
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 52.65
H-Bond Donors ≤ 51
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

octatetracontyl 2-methylprop-2-enoate
CID 141233444
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 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 164995054
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
dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;icosyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate
CID 170851547
dodecyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 18508448
methane;nonyl 2-methylprop-2-enoate
CID 174847930
methane;tridecyl 2-methylprop-2-enoate
CID 174863529
butyl 2-methylprop-2-enoate;hexyl 2-methylprop-2-enoate
CID 19882000
1-methoxyheptyl 2-methylprop-2-enoate
CID 140764292
1-(2-methylprop-2-enoyloxy)decyl 2-methylpropanoate
CID 164750020
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;tridecane
CID 87383190
dodecyl 2-methylprop-2-enoate;propyl 2-methylprop-2-enoate
CID 87150170

Frequently Asked Questions

What is the IUPAC name of (2-carboxyoxy-1-hexylperoxyethyl) 2-methylprop-2-enoate?
The IUPAC name of (2-carboxyoxy-1-hexylperoxyethyl) 2-methylprop-2-enoate (CID 88652816) is (2-carboxyoxy-1-hexylperoxyethyl) 2-methylprop-2-enoate.
What is the SMILES notation for (2-carboxyoxy-1-hexylperoxyethyl) 2-methylprop-2-enoate?
The canonical SMILES for (2-carboxyoxy-1-hexylperoxyethyl) 2-methylprop-2-enoate is C=C(C)C(=O)OC(COC(=O)O)OOCCCCCC.
What is the InChIKey of (2-carboxyoxy-1-hexylperoxyethyl) 2-methylprop-2-enoate?
The InChIKey is YJCNFSZOLSMPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O7/c1-4-5-6-7-8-18-20-11(9-17-13(15)16)19-12(14)10(2)3/h11H,2,4-9H2,1,3H3,(H,15,16).
What are the key properties of (2-carboxyoxy-1-hexylperoxyethyl) 2-methylprop-2-enoate?
(2-carboxyoxy-1-hexylperoxyethyl) 2-methylprop-2-enoate has a molecular weight of 290.31 g/mol, XLogP of 2.65, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-carboxyoxy-1-hexylperoxyethyl) 2-methylprop-2-enoate is sourced from PubChem (CID 88652816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).