2-carboxyoxyethyl 2-methyl-3-pentylperoxyprop-2-enoate

C12H20O7 — CID 88652306

IUPAC2-carboxyoxyethyl 2-methyl-3-pentylperoxyprop-2-enoate
SMILESCCCCCOOC=C(C)C(=O)OCCOC(=O)O
InChIInChI=1S/C12H20O7/c1-3-4-5-6-18-19-9-10(2)11(13)16-7-8-17-12(14)15/h9H,3-8H2,1-2H3,(H,14,15)
InChIKeyCGEZQEWABQNBTQ-UHFFFAOYSA-N
MW276.28 g/mol
LogP2.27
Rot. Bonds10

About 2-carboxyoxyethyl 2-methyl-3-pentylperoxyprop-2-enoate

2-carboxyoxyethyl 2-methyl-3-pentylperoxyprop-2-enoate (PubChem CID 88652306) has the molecular formula C12H20O7 and a molecular weight of 276.28 g/mol. Its IUPAC name is 2-carboxyoxyethyl 2-methyl-3-pentylperoxyprop-2-enoate.

Molecular Properties

Compound Name2-carboxyoxyethyl 2-methyl-3-pentylperoxyprop-2-enoate
PubChem CID88652306
Molecular FormulaC12H20O7
Molecular Weight276.28 g/mol
Exact Mass276.12
IUPAC Name2-carboxyoxyethyl 2-methyl-3-pentylperoxyprop-2-enoate
SMILESCCCCCOOC=C(C)C(=O)OCCOC(=O)O
InChIInChI=1S/C12H20O7/c1-3-4-5-6-18-19-9-10(2)11(13)16-7-8-17-12(14)15/h9H,3-8H2,1-2H3,(H,14,15)
InChIKeyCGEZQEWABQNBTQ-UHFFFAOYSA-N
XLogP2.27
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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

octyl (Z)-3-ethoxy-2-methylprop-2-enoate
CID 59895705
3-hexylperoxyprop-2-enyl hydrogen carbonate
CID 173391714
(E)-3-methyl-4-oxo-4-pentoxybut-2-enoic acid
CID 21411329
heptaheptacontyl hydrogen carbonate
CID 162768324
triheptacontyl hydrogen carbonate
CID 142754463
undecyl (E)-2-methylbut-2-enoate
CID 91701896
4-icosoxy-3-methyl-4-oxobut-2-enoic acid
CID 54033300
dodecyl 2-methyl-3-(2-methyl-3-sulfanylprop-2-enoyl)oxyprop-2-enoate
CID 174402283
azane;nonyl hydrogen carbonate
CID 175306231
octadecyl (E)-2-methyl-3-(2-methylprop-2-enoyloxy)prop-2-enoate
CID 139632797
octadecyl 2-methyl-3-phosphonooxyprop-2-enoate
CID 54255518
dodecyl 3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-methylprop-2-enoate
CID 123232921

Frequently Asked Questions

What is the IUPAC name of 2-carboxyoxyethyl 2-methyl-3-pentylperoxyprop-2-enoate?
The IUPAC name of 2-carboxyoxyethyl 2-methyl-3-pentylperoxyprop-2-enoate (CID 88652306) is 2-carboxyoxyethyl 2-methyl-3-pentylperoxyprop-2-enoate.
What is the SMILES notation for 2-carboxyoxyethyl 2-methyl-3-pentylperoxyprop-2-enoate?
The canonical SMILES for 2-carboxyoxyethyl 2-methyl-3-pentylperoxyprop-2-enoate is CCCCCOOC=C(C)C(=O)OCCOC(=O)O.
What is the InChIKey of 2-carboxyoxyethyl 2-methyl-3-pentylperoxyprop-2-enoate?
The InChIKey is CGEZQEWABQNBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O7/c1-3-4-5-6-18-19-9-10(2)11(13)16-7-8-17-12(14)15/h9H,3-8H2,1-2H3,(H,14,15).
What are the key properties of 2-carboxyoxyethyl 2-methyl-3-pentylperoxyprop-2-enoate?
2-carboxyoxyethyl 2-methyl-3-pentylperoxyprop-2-enoate has a molecular weight of 276.28 g/mol, XLogP of 2.27, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyoxyethyl 2-methyl-3-pentylperoxyprop-2-enoate is sourced from PubChem (CID 88652306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).