(2-methylpropan-2-yl)oxy 2,4,4-trimethylhexan-2-yl carbonate

C14H28O4 — CID 171749598

IUPAC(2-methylpropan-2-yl)oxy 2,4,4-trimethylhexan-2-yl carbonate
SMILESCCC(C)(C)CC(C)(C)OC(=O)OOC(C)(C)C
InChIInChI=1S/C14H28O4/c1-9-13(5,6)10-14(7,8)16-11(15)17-18-12(2,3)4/h9-10H2,1-8H3
InChIKeyYMMFLZBRKYAVTP-UHFFFAOYSA-N
MW260.37 g/mol
LogP4.47
Rot. Bonds5

About (2-methylpropan-2-yl)oxy 2,4,4-trimethylhexan-2-yl carbonate

(2-methylpropan-2-yl)oxy 2,4,4-trimethylhexan-2-yl carbonate (PubChem CID 171749598) has the molecular formula C14H28O4 and a molecular weight of 260.37 g/mol. Its IUPAC name is (2-methylpropan-2-yl)oxy 2,4,4-trimethylhexan-2-yl carbonate.

Molecular Properties

Compound Name(2-methylpropan-2-yl)oxy 2,4,4-trimethylhexan-2-yl carbonate
PubChem CID171749598
Molecular FormulaC14H28O4
Molecular Weight260.37 g/mol
Exact Mass260.20
IUPAC Name(2-methylpropan-2-yl)oxy 2,4,4-trimethylhexan-2-yl carbonate
SMILESCCC(C)(C)CC(C)(C)OC(=O)OOC(C)(C)C
InChIInChI=1S/C14H28O4/c1-9-13(5,6)10-14(7,8)16-11(15)17-18-12(2,3)4/h9-10H2,1-8H3
InChIKeyYMMFLZBRKYAVTP-UHFFFAOYSA-N
XLogP4.47
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 54.47
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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Related Compounds

2-methylpentan-2-yl 2,4,4-trimethylhexan-2-yloxy carbonate
CID 171749532
tert-butylperoxycarbonyloxy (2-methylpropan-2-yl)oxy carbonate
CID 154021556
2-methylpentan-2-yl 2-methylpentan-2-yloxy carbonate
CID 171749588
3,5,5-trimethylheptan-3-yl propanoate
CID 126669172
tert-butyl 2-amino-2-formyl-4,4-dimethylhexanoate
CID 174373487
methoxycarbonyl 2-methylbutan-2-yl carbonate
CID 170252146
2-(4-benzoylphenyl)butan-2-yl (2-methylpropan-2-yl)oxy carbonate
CID 139777636
2,4,4-trimethyl-2-sulfanyloxyhexane
CID 146614294
tert-butyl N-acetyl-N-ethylcarbamoperoxoate
CID 87996364
1-O-tert-butyl 2-O-(2-methylpentan-2-yl) ethanediperoxoate
CID 54007656
2-tert-butylperoxy-3-ethylbut-2-enedioic acid
CID 54159207
3,5,5-trimethylheptan-3-yl 2-methylpropanoate
CID 126669173

Frequently Asked Questions

What is the IUPAC name of (2-methylpropan-2-yl)oxy 2,4,4-trimethylhexan-2-yl carbonate?
The IUPAC name of (2-methylpropan-2-yl)oxy 2,4,4-trimethylhexan-2-yl carbonate (CID 171749598) is (2-methylpropan-2-yl)oxy 2,4,4-trimethylhexan-2-yl carbonate.
What is the SMILES notation for (2-methylpropan-2-yl)oxy 2,4,4-trimethylhexan-2-yl carbonate?
The canonical SMILES for (2-methylpropan-2-yl)oxy 2,4,4-trimethylhexan-2-yl carbonate is CCC(C)(C)CC(C)(C)OC(=O)OOC(C)(C)C.
What is the InChIKey of (2-methylpropan-2-yl)oxy 2,4,4-trimethylhexan-2-yl carbonate?
The InChIKey is YMMFLZBRKYAVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O4/c1-9-13(5,6)10-14(7,8)16-11(15)17-18-12(2,3)4/h9-10H2,1-8H3.
What are the key properties of (2-methylpropan-2-yl)oxy 2,4,4-trimethylhexan-2-yl carbonate?
(2-methylpropan-2-yl)oxy 2,4,4-trimethylhexan-2-yl carbonate has a molecular weight of 260.37 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpropan-2-yl)oxy 2,4,4-trimethylhexan-2-yl carbonate is sourced from PubChem (CID 171749598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).