1-[1-[2-(2,4,4-trimethylpentan-2-ylperoxy)prop-2-enoyloxy]ethoxy]ethyl carbonate

C16H27O8- — CID 18372104

IUPAC1-[1-[2-(2,4,4-trimethylpentan-2-ylperoxy)prop-2-enoyloxy]ethoxy]ethyl carbonate
SMILESC=C(OOC(C)(C)CC(C)(C)C)C(=O)OC(C)OC(C)OC(=O)[O-]
InChIInChI=1S/C16H28O8/c1-10(23-24-16(7,8)9-15(4,5)6)13(17)21-11(2)20-12(3)22-14(18)19/h11-12H,1,9H2,2-8H3,(H,18,19)/p-1
InChIKeyOXVXSHDJCBSKGU-UHFFFAOYSA-M
MW347.38 g/mol
LogP2.27
Rot. Bonds9

About 1-[1-[2-(2,4,4-trimethylpentan-2-ylperoxy)prop-2-enoyloxy]ethoxy]ethyl carbonate

1-[1-[2-(2,4,4-trimethylpentan-2-ylperoxy)prop-2-enoyloxy]ethoxy]ethyl carbonate (PubChem CID 18372104) has the molecular formula C16H27O8- and a molecular weight of 347.38 g/mol. Its IUPAC name is 1-[1-[2-(2,4,4-trimethylpentan-2-ylperoxy)prop-2-enoyloxy]ethoxy]ethyl carbonate.

Molecular Properties

Compound Name1-[1-[2-(2,4,4-trimethylpentan-2-ylperoxy)prop-2-enoyloxy]ethoxy]ethyl carbonate
PubChem CID18372104
Molecular FormulaC16H27O8-
Molecular Weight347.38 g/mol
Exact Mass347.17
IUPAC Name1-[1-[2-(2,4,4-trimethylpentan-2-ylperoxy)prop-2-enoyloxy]ethoxy]ethyl carbonate
SMILESC=C(OOC(C)(C)CC(C)(C)C)C(=O)OC(C)OC(C)OC(=O)[O-]
InChIInChI=1S/C16H28O8/c1-10(23-24-16(7,8)9-15(4,5)6)13(17)21-11(2)20-12(3)22-14(18)19/h11-12H,1,9H2,2-8H3,(H,18,19)/p-1
InChIKeyOXVXSHDJCBSKGU-UHFFFAOYSA-M
XLogP2.27
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 52.27
H-Bond Donors ≤ 50
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-(1-carboxyoxyethoxy)ethoxy]ethyl 2-(2-methylbutan-2-ylperoxy)prop-2-enoate
CID 175073229
2,4,4-trimethylpentan-2-yloxy hydrogen carbonate
CID 88797430
[2,2-dimethyl-3-(2,4,4-trimethylpentan-2-ylperoxycarbonyloxy)propyl] 2,4,4-trimethylpentan-2-yloxy carbonate
CID 14205159
2,4,4-trimethylpentan-2-yl 2,2-dimethyl-3-oxo-3-(2,4,4-trimethylpentan-2-ylperoxy)propanoate
CID 154107476
diazanium;ethene;bis(propan-2-yl carbonate)
CID 158304225
propan-2-yloxycarbonyl 2-(2,3-dimethylbutan-2-ylperoxy)prop-2-eneperoxoate
CID 88610721
1-propan-2-yloxyethyl 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 123702828
2,4,4-trimethylpentan-2-yloxy 5-(2,4,4-trimethylpentan-2-ylperoxycarbonyloxy)pentyl carbonate
CID 139639655
2,4,4-trimethylpentan-2-yloxy 2-[2-oxo-2-(2,4,4-trimethylpentan-2-yloxyperoxy)ethoxy]ethaneperoxoate
CID 161135597
1-ethoxyethyl 2-ethoxyprop-2-enoate
CID 23499661
2-[2-(2,4,4-trimethylpentan-2-yloxyperoxycarbonyloxy)ethoxy]ethyl 2-methylprop-2-enoate
CID 54172897
2-[1-[1-[1-[1-(1-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]prop-2-enoic acid
CID 175565416

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(2,4,4-trimethylpentan-2-ylperoxy)prop-2-enoyloxy]ethoxy]ethyl carbonate?
The IUPAC name of 1-[1-[2-(2,4,4-trimethylpentan-2-ylperoxy)prop-2-enoyloxy]ethoxy]ethyl carbonate (CID 18372104) is 1-[1-[2-(2,4,4-trimethylpentan-2-ylperoxy)prop-2-enoyloxy]ethoxy]ethyl carbonate.
What is the SMILES notation for 1-[1-[2-(2,4,4-trimethylpentan-2-ylperoxy)prop-2-enoyloxy]ethoxy]ethyl carbonate?
The canonical SMILES for 1-[1-[2-(2,4,4-trimethylpentan-2-ylperoxy)prop-2-enoyloxy]ethoxy]ethyl carbonate is C=C(OOC(C)(C)CC(C)(C)C)C(=O)OC(C)OC(C)OC(=O)[O-].
What is the InChIKey of 1-[1-[2-(2,4,4-trimethylpentan-2-ylperoxy)prop-2-enoyloxy]ethoxy]ethyl carbonate?
The InChIKey is OXVXSHDJCBSKGU-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H28O8/c1-10(23-24-16(7,8)9-15(4,5)6)13(17)21-11(2)20-12(3)22-14(18)19/h11-12H,1,9H2,2-8H3,(H,18,19)/p-1.
What are the key properties of 1-[1-[2-(2,4,4-trimethylpentan-2-ylperoxy)prop-2-enoyloxy]ethoxy]ethyl carbonate?
1-[1-[2-(2,4,4-trimethylpentan-2-ylperoxy)prop-2-enoyloxy]ethoxy]ethyl carbonate has a molecular weight of 347.38 g/mol, XLogP of 2.27, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(2,4,4-trimethylpentan-2-ylperoxy)prop-2-enoyloxy]ethoxy]ethyl carbonate is sourced from PubChem (CID 18372104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).