1-[1-methoxy-1-(2-methylpentan-2-ylperoxy)propan-2-yl]-3,4-dimethylpyrrole-2,5-dione

C16H27NO5 — CID 57061228

IUPAC1-[1-methoxy-1-(2-methylpentan-2-ylperoxy)propan-2-yl]-3,4-dimethylpyrrole-2,5-dione
SMILESCCCC(C)(C)OOC(OC)C(C)N1C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C16H27NO5/c1-8-9-16(5,6)22-21-15(20-7)12(4)17-13(18)10(2)11(3)14(17)19/h12,15H,8-9H2,1-7H3
InChIKeyLKBGMFQCRBGSCC-UHFFFAOYSA-N
MW313.39 g/mol
LogP2.58
Rot. Bonds8

About 1-[1-methoxy-1-(2-methylpentan-2-ylperoxy)propan-2-yl]-3,4-dimethylpyrrole-2,5-dione

1-[1-methoxy-1-(2-methylpentan-2-ylperoxy)propan-2-yl]-3,4-dimethylpyrrole-2,5-dione (PubChem CID 57061228) has the molecular formula C16H27NO5 and a molecular weight of 313.39 g/mol. Its IUPAC name is 1-[1-methoxy-1-(2-methylpentan-2-ylperoxy)propan-2-yl]-3,4-dimethylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[1-methoxy-1-(2-methylpentan-2-ylperoxy)propan-2-yl]-3,4-dimethylpyrrole-2,5-dione
PubChem CID57061228
Molecular FormulaC16H27NO5
Molecular Weight313.39 g/mol
Exact Mass313.19
IUPAC Name1-[1-methoxy-1-(2-methylpentan-2-ylperoxy)propan-2-yl]-3,4-dimethylpyrrole-2,5-dione
SMILESCCCC(C)(C)OOC(OC)C(C)N1C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C16H27NO5/c1-8-9-16(5,6)22-21-15(20-7)12(4)17-13(18)10(2)11(3)14(17)19/h12,15H,8-9H2,1-7H3
InChIKeyLKBGMFQCRBGSCC-UHFFFAOYSA-N
XLogP2.58
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-methoxy-1-(2-methylpentan-2-ylperoxy)propan-2-yl]-3,4-dimethylpyrrole-2,5-dione?
The IUPAC name of 1-[1-methoxy-1-(2-methylpentan-2-ylperoxy)propan-2-yl]-3,4-dimethylpyrrole-2,5-dione (CID 57061228) is 1-[1-methoxy-1-(2-methylpentan-2-ylperoxy)propan-2-yl]-3,4-dimethylpyrrole-2,5-dione.
What is the SMILES notation for 1-[1-methoxy-1-(2-methylpentan-2-ylperoxy)propan-2-yl]-3,4-dimethylpyrrole-2,5-dione?
The canonical SMILES for 1-[1-methoxy-1-(2-methylpentan-2-ylperoxy)propan-2-yl]-3,4-dimethylpyrrole-2,5-dione is CCCC(C)(C)OOC(OC)C(C)N1C(=O)C(C)=C(C)C1=O.
What is the InChIKey of 1-[1-methoxy-1-(2-methylpentan-2-ylperoxy)propan-2-yl]-3,4-dimethylpyrrole-2,5-dione?
The InChIKey is LKBGMFQCRBGSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO5/c1-8-9-16(5,6)22-21-15(20-7)12(4)17-13(18)10(2)11(3)14(17)19/h12,15H,8-9H2,1-7H3.
What are the key properties of 1-[1-methoxy-1-(2-methylpentan-2-ylperoxy)propan-2-yl]-3,4-dimethylpyrrole-2,5-dione?
1-[1-methoxy-1-(2-methylpentan-2-ylperoxy)propan-2-yl]-3,4-dimethylpyrrole-2,5-dione has a molecular weight of 313.39 g/mol, XLogP of 2.58, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methoxy-1-(2-methylpentan-2-ylperoxy)propan-2-yl]-3,4-dimethylpyrrole-2,5-dione is sourced from PubChem (CID 57061228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).