2-methylpentan-2-yl 2,4,4-trimethylhexan-2-yloxy carbonate

C16H32O4 — CID 171749532

IUPAC2-methylpentan-2-yl 2,4,4-trimethylhexan-2-yloxy carbonate
SMILESCCCC(C)(C)OC(=O)OOC(C)(C)CC(C)(C)CC
InChIInChI=1S/C16H32O4/c1-9-11-15(5,6)18-13(17)19-20-16(7,8)12-14(3,4)10-2/h9-12H2,1-8H3
InChIKeyDXCBCKGBLOHMRD-UHFFFAOYSA-N
MW288.43 g/mol
LogP5.25
Rot. Bonds8

About 2-methylpentan-2-yl 2,4,4-trimethylhexan-2-yloxy carbonate

2-methylpentan-2-yl 2,4,4-trimethylhexan-2-yloxy carbonate (PubChem CID 171749532) has the molecular formula C16H32O4 and a molecular weight of 288.43 g/mol. Its IUPAC name is 2-methylpentan-2-yl 2,4,4-trimethylhexan-2-yloxy carbonate.

Molecular Properties

Compound Name2-methylpentan-2-yl 2,4,4-trimethylhexan-2-yloxy carbonate
PubChem CID171749532
Molecular FormulaC16H32O4
Molecular Weight288.43 g/mol
Exact Mass288.23
IUPAC Name2-methylpentan-2-yl 2,4,4-trimethylhexan-2-yloxy carbonate
SMILESCCCC(C)(C)OC(=O)OOC(C)(C)CC(C)(C)CC
InChIInChI=1S/C16H32O4/c1-9-11-15(5,6)18-13(17)19-20-16(7,8)12-14(3,4)10-2/h9-12H2,1-8H3
InChIKeyDXCBCKGBLOHMRD-UHFFFAOYSA-N
XLogP5.25
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.43
LogP ≤ 55.25
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 2,4,4-trimethylhexan-2-yloxy carbonate?
The IUPAC name of 2-methylpentan-2-yl 2,4,4-trimethylhexan-2-yloxy carbonate (CID 171749532) is 2-methylpentan-2-yl 2,4,4-trimethylhexan-2-yloxy carbonate.
What is the SMILES notation for 2-methylpentan-2-yl 2,4,4-trimethylhexan-2-yloxy carbonate?
The canonical SMILES for 2-methylpentan-2-yl 2,4,4-trimethylhexan-2-yloxy carbonate is CCCC(C)(C)OC(=O)OOC(C)(C)CC(C)(C)CC.
What is the InChIKey of 2-methylpentan-2-yl 2,4,4-trimethylhexan-2-yloxy carbonate?
The InChIKey is DXCBCKGBLOHMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O4/c1-9-11-15(5,6)18-13(17)19-20-16(7,8)12-14(3,4)10-2/h9-12H2,1-8H3.
What are the key properties of 2-methylpentan-2-yl 2,4,4-trimethylhexan-2-yloxy carbonate?
2-methylpentan-2-yl 2,4,4-trimethylhexan-2-yloxy carbonate has a molecular weight of 288.43 g/mol, XLogP of 5.25, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpentan-2-yl 2,4,4-trimethylhexan-2-yloxy carbonate is sourced from PubChem (CID 171749532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).