2-[2-[(E)-2-methyl-3-(2,3,3-trimethylpentan-2-ylperoxy)prop-2-enoyl]oxypropan-2-yloxycarbonyloxy]propan-2-yl (E)-2-methyl-3-(2,3,3-trimethylpentan-2-ylperoxy)prop-2-enoate

C31H54O11 — CID 139915945

IUPAC2-[2-[(E)-2-methyl-3-(2,3,3-trimethylpentan-2-ylperoxy)prop-2-enoyl]oxypropan-2-yloxycarbonyloxy]propan-2-yl (E)-2-methyl-3-(2,3,3-trimethylpentan-2-ylperoxy)prop-2-enoate
SMILESCCC(C)(C)C(C)(C)OO/C=C(\C)C(=O)OC(C)(C)OC(=O)OC(C)(C)OC(=O)/C(C)=C/OOC(C)(C)C(C)(C)CC
InChIInChI=1S/C31H54O11/c1-17-26(5,6)28(9,10)41-35-19-21(3)23(32)37-30(13,14)39-25(34)40-31(15,16)38-24(33)22(4)20-36-42-29(11,12)27(7,8)18-2/h19-20H,17-18H2,1-16H3/b21-19+,22-20+
InChIKeyFAWCEQNTOGVVRY-FLFKKZLDSA-N
MW602.76 g/mol
LogP7.83
Rot. Bonds16

About 2-[2-[(E)-2-methyl-3-(2,3,3-trimethylpentan-2-ylperoxy)prop-2-enoyl]oxypropan-2-yloxycarbonyloxy]propan-2-yl (E)-2-methyl-3-(2,3,3-trimethylpentan-2-ylperoxy)prop-2-enoate

2-[2-[(E)-2-methyl-3-(2,3,3-trimethylpentan-2-ylperoxy)prop-2-enoyl]oxypropan-2-yloxycarbonyloxy]propan-2-yl (E)-2-methyl-3-(2,3,3-trimethylpentan-2-ylperoxy)prop-2-enoate (PubChem CID 139915945) has the molecular formula C31H54O11 and a molecular weight of 602.76 g/mol. Its IUPAC name is 2-[2-[(E)-2-methyl-3-(2,3,3-trimethylpentan-2-ylperoxy)prop-2-enoyl]oxypropan-2-yloxycarbonyloxy]propan-2-yl (E)-2-methyl-3-(2,3,3-trimethylpentan-2-ylperoxy)prop-2-enoate.

Molecular Properties

Compound Name2-[2-[(E)-2-methyl-3-(2,3,3-trimethylpentan-2-ylperoxy)prop-2-enoyl]oxypropan-2-yloxycarbonyloxy]propan-2-yl (E)-2-methyl-3-(2,3,3-trimethylpentan-2-ylperoxy)prop-2-enoate
PubChem CID139915945
Molecular FormulaC31H54O11
Molecular Weight602.76 g/mol
Exact Mass602.37
IUPAC Name2-[2-[(E)-2-methyl-3-(2,3,3-trimethylpentan-2-ylperoxy)prop-2-enoyl]oxypropan-2-yloxycarbonyloxy]propan-2-yl (E)-2-methyl-3-(2,3,3-trimethylpentan-2-ylperoxy)prop-2-enoate
SMILESCCC(C)(C)C(C)(C)OO/C=C(\C)C(=O)OC(C)(C)OC(=O)OC(C)(C)OC(=O)/C(C)=C/OOC(C)(C)C(C)(C)CC
InChIInChI=1S/C31H54O11/c1-17-26(5,6)28(9,10)41-35-19-21(3)23(32)37-30(13,14)39-25(34)40-31(15,16)38-24(33)22(4)20-36-42-29(11,12)27(7,8)18-2/h19-20H,17-18H2,1-16H3/b21-19+,22-20+
InChIKeyFAWCEQNTOGVVRY-FLFKKZLDSA-N
XLogP7.83
TPSA125.05 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500602.76
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-methyl-3-(2,3,3-trimethylpentan-2-ylperoxy)prop-2-enoyl]oxypropan-2-yloxycarbonyloxy]propan-2-yl (E)-2-methyl-3-(2,3,3-trimethylpentan-2-ylperoxy)prop-2-enoate?
The IUPAC name of 2-[2-[(E)-2-methyl-3-(2,3,3-trimethylpentan-2-ylperoxy)prop-2-enoyl]oxypropan-2-yloxycarbonyloxy]propan-2-yl (E)-2-methyl-3-(2,3,3-trimethylpentan-2-ylperoxy)prop-2-enoate (CID 139915945) is 2-[2-[(E)-2-methyl-3-(2,3,3-trimethylpentan-2-ylperoxy)prop-2-enoyl]oxypropan-2-yloxycarbonyloxy]propan-2-yl (E)-2-methyl-3-(2,3,3-trimethylpentan-2-ylperoxy)prop-2-enoate.
What is the SMILES notation for 2-[2-[(E)-2-methyl-3-(2,3,3-trimethylpentan-2-ylperoxy)prop-2-enoyl]oxypropan-2-yloxycarbonyloxy]propan-2-yl (E)-2-methyl-3-(2,3,3-trimethylpentan-2-ylperoxy)prop-2-enoate?
The canonical SMILES for 2-[2-[(E)-2-methyl-3-(2,3,3-trimethylpentan-2-ylperoxy)prop-2-enoyl]oxypropan-2-yloxycarbonyloxy]propan-2-yl (E)-2-methyl-3-(2,3,3-trimethylpentan-2-ylperoxy)prop-2-enoate is CCC(C)(C)C(C)(C)OO/C=C(\C)C(=O)OC(C)(C)OC(=O)OC(C)(C)OC(=O)/C(C)=C/OOC(C)(C)C(C)(C)CC.
What is the InChIKey of 2-[2-[(E)-2-methyl-3-(2,3,3-trimethylpentan-2-ylperoxy)prop-2-enoyl]oxypropan-2-yloxycarbonyloxy]propan-2-yl (E)-2-methyl-3-(2,3,3-trimethylpentan-2-ylperoxy)prop-2-enoate?
The InChIKey is FAWCEQNTOGVVRY-FLFKKZLDSA-N. The full InChI is InChI=1S/C31H54O11/c1-17-26(5,6)28(9,10)41-35-19-21(3)23(32)37-30(13,14)39-25(34)40-31(15,16)38-24(33)22(4)20-36-42-29(11,12)27(7,8)18-2/h19-20H,17-18H2,1-16H3/b21-19+,22-20+.
What are the key properties of 2-[2-[(E)-2-methyl-3-(2,3,3-trimethylpentan-2-ylperoxy)prop-2-enoyl]oxypropan-2-yloxycarbonyloxy]propan-2-yl (E)-2-methyl-3-(2,3,3-trimethylpentan-2-ylperoxy)prop-2-enoate?
2-[2-[(E)-2-methyl-3-(2,3,3-trimethylpentan-2-ylperoxy)prop-2-enoyl]oxypropan-2-yloxycarbonyloxy]propan-2-yl (E)-2-methyl-3-(2,3,3-trimethylpentan-2-ylperoxy)prop-2-enoate has a molecular weight of 602.76 g/mol, XLogP of 7.83, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-methyl-3-(2,3,3-trimethylpentan-2-ylperoxy)prop-2-enoyl]oxypropan-2-yloxycarbonyloxy]propan-2-yl (E)-2-methyl-3-(2,3,3-trimethylpentan-2-ylperoxy)prop-2-enoate is sourced from PubChem (CID 139915945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).