tert-butyl [4-[2-methyl-1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propyl]phenyl] carbonate

C26H34O6 — CID 173242244

IUPACtert-butyl [4-[2-methyl-1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propyl]phenyl] carbonate
SMILESCC(C)C(c1ccc(OC(=O)OC(C)(C)C)cc1)c1ccc(OC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C26H34O6/c1-17(2)22(18-9-13-20(14-10-18)29-23(27)31-25(3,4)5)19-11-15-21(16-12-19)30-24(28)32-26(6,7)8/h9-17,22H,1-8H3
InChIKeyVHWKWNKRFXWLGT-UHFFFAOYSA-N
MW442.55 g/mol
LogP7.10
Rot. Bonds5

About tert-butyl [4-[2-methyl-1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propyl]phenyl] carbonate

tert-butyl [4-[2-methyl-1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propyl]phenyl] carbonate (PubChem CID 173242244) has the molecular formula C26H34O6 and a molecular weight of 442.55 g/mol. Its IUPAC name is tert-butyl [4-[2-methyl-1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propyl]phenyl] carbonate.

Molecular Properties

Compound Nametert-butyl [4-[2-methyl-1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propyl]phenyl] carbonate
PubChem CID173242244
Molecular FormulaC26H34O6
Molecular Weight442.55 g/mol
Exact Mass442.24
IUPAC Nametert-butyl [4-[2-methyl-1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propyl]phenyl] carbonate
SMILESCC(C)C(c1ccc(OC(=O)OC(C)(C)C)cc1)c1ccc(OC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C26H34O6/c1-17(2)22(18-9-13-20(14-10-18)29-23(27)31-25(3,4)5)19-11-15-21(16-12-19)30-24(28)32-26(6,7)8/h9-17,22H,1-8H3
InChIKeyVHWKWNKRFXWLGT-UHFFFAOYSA-N
XLogP7.10
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.55
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (4-hydroxyphenyl) carbonate
CID 22345869
tert-butyl (4-fluorophenyl) carbonate
CID 67162624
tert-butyl (4-iodophenyl) carbonate
CID 22345872
tert-butyl [4-[1-ethyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]butyl]phenyl] carbonate
CID 18730244
tert-butyl (4-methylsulfanylphenyl) carbonate
CID 15044335
[4-[2-[4-[1,1-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl]propan-2-yl]phenyl] tert-butyl carbonate
CID 59938996
tert-butyl [4-[2-(4-methylphenyl)propan-2-yl]phenyl] carbonate
CID 20610670
[4-[2-[4-[1,1-bis(4-methoxycarbonyloxyphenyl)ethyl]phenyl]propan-2-yl]phenyl] tert-butyl carbonate
CID 21360353
tert-butyl [4-[dichloro-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-λ4-tellanyl]phenyl] carbonate;ethane;1-phenyl-4-propan-2-ylbenzene
CID 162219986
tert-butyl [4-[[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[4-(2-trimethylsilylethenyl)phenyl]methoxy]-[4-(2-trimethylsilylethenyl)phenyl]methyl]phenyl] carbonate
CID 68898414
[4-[1,1-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl] tert-butyl carbonate;2-methoxybutane
CID 161066558
dimethyl (E)-2,3-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]but-2-enedioate
CID 73054651

Frequently Asked Questions

What is the IUPAC name of tert-butyl [4-[2-methyl-1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propyl]phenyl] carbonate?
The IUPAC name of tert-butyl [4-[2-methyl-1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propyl]phenyl] carbonate (CID 173242244) is tert-butyl [4-[2-methyl-1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propyl]phenyl] carbonate.
What is the SMILES notation for tert-butyl [4-[2-methyl-1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propyl]phenyl] carbonate?
The canonical SMILES for tert-butyl [4-[2-methyl-1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propyl]phenyl] carbonate is CC(C)C(c1ccc(OC(=O)OC(C)(C)C)cc1)c1ccc(OC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl [4-[2-methyl-1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propyl]phenyl] carbonate?
The InChIKey is VHWKWNKRFXWLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O6/c1-17(2)22(18-9-13-20(14-10-18)29-23(27)31-25(3,4)5)19-11-15-21(16-12-19)30-24(28)32-26(6,7)8/h9-17,22H,1-8H3.
What are the key properties of tert-butyl [4-[2-methyl-1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propyl]phenyl] carbonate?
tert-butyl [4-[2-methyl-1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propyl]phenyl] carbonate has a molecular weight of 442.55 g/mol, XLogP of 7.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [4-[2-methyl-1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propyl]phenyl] carbonate is sourced from PubChem (CID 173242244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).