2-methylpentan-2-yl 2-methylpentan-2-yloxy carbonate

C13H26O4 — CID 171749588

IUPAC2-methylpentan-2-yl 2-methylpentan-2-yloxy carbonate
SMILESCCCC(C)(C)OOC(=O)OC(C)(C)CCC
InChIInChI=1S/C13H26O4/c1-7-9-12(3,4)15-11(14)16-17-13(5,6)10-8-2/h7-10H2,1-6H3
InChIKeyOBKXDEWSQIQHPI-UHFFFAOYSA-N
MW246.35 g/mol
LogP4.23
Rot. Bonds7

About 2-methylpentan-2-yl 2-methylpentan-2-yloxy carbonate

2-methylpentan-2-yl 2-methylpentan-2-yloxy carbonate (PubChem CID 171749588) has the molecular formula C13H26O4 and a molecular weight of 246.35 g/mol. Its IUPAC name is 2-methylpentan-2-yl 2-methylpentan-2-yloxy carbonate.

Molecular Properties

Compound Name2-methylpentan-2-yl 2-methylpentan-2-yloxy carbonate
PubChem CID171749588
Molecular FormulaC13H26O4
Molecular Weight246.35 g/mol
Exact Mass246.18
IUPAC Name2-methylpentan-2-yl 2-methylpentan-2-yloxy carbonate
SMILESCCCC(C)(C)OOC(=O)OC(C)(C)CCC
InChIInChI=1S/C13H26O4/c1-7-9-12(3,4)15-11(14)16-17-13(5,6)10-8-2/h7-10H2,1-6H3
InChIKeyOBKXDEWSQIQHPI-UHFFFAOYSA-N
XLogP4.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-methylpentan-2-yl 2-methylpentan-2-yloxy carbonate?
The IUPAC name of 2-methylpentan-2-yl 2-methylpentan-2-yloxy carbonate (CID 171749588) is 2-methylpentan-2-yl 2-methylpentan-2-yloxy carbonate.
What is the SMILES notation for 2-methylpentan-2-yl 2-methylpentan-2-yloxy carbonate?
The canonical SMILES for 2-methylpentan-2-yl 2-methylpentan-2-yloxy carbonate is CCCC(C)(C)OOC(=O)OC(C)(C)CCC.
What is the InChIKey of 2-methylpentan-2-yl 2-methylpentan-2-yloxy carbonate?
The InChIKey is OBKXDEWSQIQHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O4/c1-7-9-12(3,4)15-11(14)16-17-13(5,6)10-8-2/h7-10H2,1-6H3.
What are the key properties of 2-methylpentan-2-yl 2-methylpentan-2-yloxy carbonate?
2-methylpentan-2-yl 2-methylpentan-2-yloxy carbonate has a molecular weight of 246.35 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpentan-2-yl 2-methylpentan-2-yloxy carbonate is sourced from PubChem (CID 171749588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).