1-[1-(1-carboxyoxyethoxy)ethoxy]ethyl 2-(2-methylbutan-2-ylperoxy)prop-2-enoate

C15H26O9 — CID 175073229

IUPAC1-[1-(1-carboxyoxyethoxy)ethoxy]ethyl 2-(2-methylbutan-2-ylperoxy)prop-2-enoate
SMILESC=C(OOC(C)(C)CC)C(=O)OC(C)OC(C)OC(C)OC(=O)O
InChIInChI=1S/C15H26O9/c1-8-15(6,7)24-23-9(2)13(16)21-11(4)19-10(3)20-12(5)22-14(17)18/h10-12H,2,8H2,1,3-7H3,(H,17,18)
InChIKeyNPKPVYNTFUEMNI-UHFFFAOYSA-N
MW350.36 g/mol
LogP2.95
Rot. Bonds11

About 1-[1-(1-carboxyoxyethoxy)ethoxy]ethyl 2-(2-methylbutan-2-ylperoxy)prop-2-enoate

1-[1-(1-carboxyoxyethoxy)ethoxy]ethyl 2-(2-methylbutan-2-ylperoxy)prop-2-enoate (PubChem CID 175073229) has the molecular formula C15H26O9 and a molecular weight of 350.36 g/mol. Its IUPAC name is 1-[1-(1-carboxyoxyethoxy)ethoxy]ethyl 2-(2-methylbutan-2-ylperoxy)prop-2-enoate.

Molecular Properties

Compound Name1-[1-(1-carboxyoxyethoxy)ethoxy]ethyl 2-(2-methylbutan-2-ylperoxy)prop-2-enoate
PubChem CID175073229
Molecular FormulaC15H26O9
Molecular Weight350.36 g/mol
Exact Mass350.16
IUPAC Name1-[1-(1-carboxyoxyethoxy)ethoxy]ethyl 2-(2-methylbutan-2-ylperoxy)prop-2-enoate
SMILESC=C(OOC(C)(C)CC)C(=O)OC(C)OC(C)OC(C)OC(=O)O
InChIInChI=1S/C15H26O9/c1-8-15(6,7)24-23-9(2)13(16)21-11(4)19-10(3)20-12(5)22-14(17)18/h10-12H,2,8H2,1,3-7H3,(H,17,18)
InChIKeyNPKPVYNTFUEMNI-UHFFFAOYSA-N
XLogP2.95
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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-[1-[2-(2,4,4-trimethylpentan-2-ylperoxy)prop-2-enoyloxy]ethoxy]ethyl carbonate
CID 18372104
2-methylbutan-2-yl 2-methylpropaneperoxoate
CID 54000649
3-[1-(2-methylbutan-2-yloxy)ethoxycarbonyl]but-3-enoic acid
CID 139841807
2-methylbutan-2-yl 2-chloro-2-oxoethaneperoxoate
CID 139785332
2-[1-[1-[1-[1-(1-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]prop-2-enoic acid
CID 175565416
1-(2-methylbutan-2-yloxycarbonyloxy)ethyl 2-methylprop-2-eneperoxoate
CID 87518463
1-[1-[(E)-2-methyl-3-(2-methylbutan-2-ylperoxy)prop-2-enoyl]oxyethoxycarbonyloxy]ethyl (E)-2-methyl-3-(2-methylbutan-2-ylperoxy)prop-2-enoate
CID 88506135
2-methylbutan-2-yl 3-(2-methylbutan-2-ylperoxy)but-3-enoate
CID 23405314
2-methyl-3-(2-methylbutan-2-yloxy)propanoic acid
CID 43537979
2,4-dimethyl-2-(2-methylbutan-2-yloxy)pentanoic acid
CID 114989185
1-ethoxyethyl 2-ethoxyprop-2-enoate
CID 23499661
propan-2-yloxycarbonyl 2-(2,3-dimethylbutan-2-ylperoxy)prop-2-eneperoxoate
CID 88610721

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-carboxyoxyethoxy)ethoxy]ethyl 2-(2-methylbutan-2-ylperoxy)prop-2-enoate?
The IUPAC name of 1-[1-(1-carboxyoxyethoxy)ethoxy]ethyl 2-(2-methylbutan-2-ylperoxy)prop-2-enoate (CID 175073229) is 1-[1-(1-carboxyoxyethoxy)ethoxy]ethyl 2-(2-methylbutan-2-ylperoxy)prop-2-enoate.
What is the SMILES notation for 1-[1-(1-carboxyoxyethoxy)ethoxy]ethyl 2-(2-methylbutan-2-ylperoxy)prop-2-enoate?
The canonical SMILES for 1-[1-(1-carboxyoxyethoxy)ethoxy]ethyl 2-(2-methylbutan-2-ylperoxy)prop-2-enoate is C=C(OOC(C)(C)CC)C(=O)OC(C)OC(C)OC(C)OC(=O)O.
What is the InChIKey of 1-[1-(1-carboxyoxyethoxy)ethoxy]ethyl 2-(2-methylbutan-2-ylperoxy)prop-2-enoate?
The InChIKey is NPKPVYNTFUEMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O9/c1-8-15(6,7)24-23-9(2)13(16)21-11(4)19-10(3)20-12(5)22-14(17)18/h10-12H,2,8H2,1,3-7H3,(H,17,18).
What are the key properties of 1-[1-(1-carboxyoxyethoxy)ethoxy]ethyl 2-(2-methylbutan-2-ylperoxy)prop-2-enoate?
1-[1-(1-carboxyoxyethoxy)ethoxy]ethyl 2-(2-methylbutan-2-ylperoxy)prop-2-enoate has a molecular weight of 350.36 g/mol, XLogP of 2.95, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-carboxyoxyethoxy)ethoxy]ethyl 2-(2-methylbutan-2-ylperoxy)prop-2-enoate is sourced from PubChem (CID 175073229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).