tert-butyl [2-[2-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-nonyl-3-(2-phenylpropan-2-yl)phenyl]propan-2-yl]-4-nonyl-6-(2-phenylpropan-2-yl)phenyl] carbonate

C61H88O6 — CID 130208228

IUPACtert-butyl [2-[2-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-nonyl-3-(2-phenylpropan-2-yl)phenyl]propan-2-yl]-4-nonyl-6-(2-phenylpropan-2-yl)phenyl] carbonate
SMILESCCCCCCCCCc1cc(C(C)(C)c2ccccc2)c(OC(=O)OC(C)(C)C)c(C(C)(C)c2cc(CCCCCCCCC)cc(C(C)(C)c3ccccc3)c2OC(=O)OC(C)(C)C)c1
InChIInChI=1S/C61H88O6/c1-15-17-19-21-23-25-29-35-45-41-49(59(9,10)47-37-31-27-32-38-47)53(64-55(62)66-57(3,4)5)51(43-45)61(13,14)52-44-46(36-30-26-24-22-20-18-16-2)42-50(54(52)65-56(63)67-58(6,7)8)60(11,12)48-39-33-28-34-40-48/h27-28,31-34,37-44H,15-26,29-30,35-36H2,1-14H3
InChIKeyCKXHUAIZVSOXSW-UHFFFAOYSA-N
MW917.37 g/mol
LogP17.88
Rot. Bonds24

About tert-butyl [2-[2-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-nonyl-3-(2-phenylpropan-2-yl)phenyl]propan-2-yl]-4-nonyl-6-(2-phenylpropan-2-yl)phenyl] carbonate

tert-butyl [2-[2-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-nonyl-3-(2-phenylpropan-2-yl)phenyl]propan-2-yl]-4-nonyl-6-(2-phenylpropan-2-yl)phenyl] carbonate (PubChem CID 130208228) has the molecular formula C61H88O6 and a molecular weight of 917.37 g/mol. Its IUPAC name is tert-butyl [2-[2-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-nonyl-3-(2-phenylpropan-2-yl)phenyl]propan-2-yl]-4-nonyl-6-(2-phenylpropan-2-yl)phenyl] carbonate.

Molecular Properties

Compound Nametert-butyl [2-[2-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-nonyl-3-(2-phenylpropan-2-yl)phenyl]propan-2-yl]-4-nonyl-6-(2-phenylpropan-2-yl)phenyl] carbonate
PubChem CID130208228
Molecular FormulaC61H88O6
Molecular Weight917.37 g/mol
Exact Mass916.66
IUPAC Nametert-butyl [2-[2-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-nonyl-3-(2-phenylpropan-2-yl)phenyl]propan-2-yl]-4-nonyl-6-(2-phenylpropan-2-yl)phenyl] carbonate
SMILESCCCCCCCCCc1cc(C(C)(C)c2ccccc2)c(OC(=O)OC(C)(C)C)c(C(C)(C)c2cc(CCCCCCCCC)cc(C(C)(C)c3ccccc3)c2OC(=O)OC(C)(C)C)c1
InChIInChI=1S/C61H88O6/c1-15-17-19-21-23-25-29-35-45-41-49(59(9,10)47-37-31-27-32-38-47)53(64-55(62)66-57(3,4)5)51(43-45)61(13,14)52-44-46(36-30-26-24-22-20-18-16-2)42-50(54(52)65-56(63)67-58(6,7)8)60(11,12)48-39-33-28-34-40-48/h27-28,31-34,37-44H,15-26,29-30,35-36H2,1-14H3
InChIKeyCKXHUAIZVSOXSW-UHFFFAOYSA-N
XLogP17.88
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.37
LogP ≤ 517.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl [2-[2-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-nonyl-3-(2-phenylpropan-2-yl)phenyl]propan-2-yl]-4-nonyl-6-(2-phenylpropan-2-yl)phenyl] carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2,4-bis(methylsulfanylmethyl)-6-octylphenyl] tert-butyl carbonate
CID 130217811
2-(benzotriazol-2-yl)-4-nonyl-6-(2-phenylpropan-2-yl)phenol
CID 19971315
tert-butyl (4-butylphenyl) carbonate
CID 22625486
4-nonylphenol;4-(2-phenylpropan-2-yl)phenol
CID 19993999
2-(benzotriazol-2-yl)-4-pentyl-6-(2-phenylpropan-2-yl)phenol
CID 70822245
[2-(benzotriazol-2-yl)-6-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] tert-butyl carbonate
CID 118443326
tert-butyl [2,6-ditert-butyl-4-[2-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propan-2-yl]phenyl] carbonate
CID 118443320
1-(4-heptylphenyl)-1-phenylethanol
CID 59545473
tert-butyl 3-phenylpropyl carbonate
CID 24789021
2-hexyl-1-methyl-3-(2-phenylpropan-2-yl)benzene
CID 141351785
carbonic acid;pentylbenzene
CID 157127683
[2,3,4,5,6-pentakis[3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]cyclohexyl] 3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate
CID 118907163

Frequently Asked Questions

What is the IUPAC name of tert-butyl [2-[2-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-nonyl-3-(2-phenylpropan-2-yl)phenyl]propan-2-yl]-4-nonyl-6-(2-phenylpropan-2-yl)phenyl] carbonate?
The IUPAC name of tert-butyl [2-[2-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-nonyl-3-(2-phenylpropan-2-yl)phenyl]propan-2-yl]-4-nonyl-6-(2-phenylpropan-2-yl)phenyl] carbonate (CID 130208228) is tert-butyl [2-[2-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-nonyl-3-(2-phenylpropan-2-yl)phenyl]propan-2-yl]-4-nonyl-6-(2-phenylpropan-2-yl)phenyl] carbonate.
What is the SMILES notation for tert-butyl [2-[2-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-nonyl-3-(2-phenylpropan-2-yl)phenyl]propan-2-yl]-4-nonyl-6-(2-phenylpropan-2-yl)phenyl] carbonate?
The canonical SMILES for tert-butyl [2-[2-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-nonyl-3-(2-phenylpropan-2-yl)phenyl]propan-2-yl]-4-nonyl-6-(2-phenylpropan-2-yl)phenyl] carbonate is CCCCCCCCCc1cc(C(C)(C)c2ccccc2)c(OC(=O)OC(C)(C)C)c(C(C)(C)c2cc(CCCCCCCCC)cc(C(C)(C)c3ccccc3)c2OC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl [2-[2-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-nonyl-3-(2-phenylpropan-2-yl)phenyl]propan-2-yl]-4-nonyl-6-(2-phenylpropan-2-yl)phenyl] carbonate?
The InChIKey is CKXHUAIZVSOXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H88O6/c1-15-17-19-21-23-25-29-35-45-41-49(59(9,10)47-37-31-27-32-38-47)53(64-55(62)66-57(3,4)5)51(43-45)61(13,14)52-44-46(36-30-26-24-22-20-18-16-2)42-50(54(52)65-56(63)67-58(6,7)8)60(11,12)48-39-33-28-34-40-48/h27-28,31-34,37-44H,15-26,29-30,35-36H2,1-14H3.
What are the key properties of tert-butyl [2-[2-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-nonyl-3-(2-phenylpropan-2-yl)phenyl]propan-2-yl]-4-nonyl-6-(2-phenylpropan-2-yl)phenyl] carbonate?
tert-butyl [2-[2-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-nonyl-3-(2-phenylpropan-2-yl)phenyl]propan-2-yl]-4-nonyl-6-(2-phenylpropan-2-yl)phenyl] carbonate has a molecular weight of 917.37 g/mol, XLogP of 17.88, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [2-[2-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-nonyl-3-(2-phenylpropan-2-yl)phenyl]propan-2-yl]-4-nonyl-6-(2-phenylpropan-2-yl)phenyl] carbonate is sourced from PubChem (CID 130208228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).