[(2E,4Z)-4-[tert-butyl(dimethyl)silyl]oxy-7-cyclohexylhepta-2,4-dienyl] methyl carbonate

C21H38O4Si — CID 134813858

IUPAC[(2E,4Z)-4-[tert-butyl(dimethyl)silyl]oxy-7-cyclohexylhepta-2,4-dienyl] methyl carbonate
SMILESCOC(=O)OC/C=C/C(=C/CCC1CCCCC1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H38O4Si/c1-21(2,3)26(5,6)25-19(16-11-17-24-20(22)23-4)15-10-14-18-12-8-7-9-13-18/h11,15-16,18H,7-10,12-14,17H2,1-6H3/b16-11+,19-15-
InChIKeyPFIJAJWDMPPTES-SRDSUALGSA-N
MW382.62 g/mol
LogP6.59
Rot. Bonds8

About [(2E,4Z)-4-[tert-butyl(dimethyl)silyl]oxy-7-cyclohexylhepta-2,4-dienyl] methyl carbonate

[(2E,4Z)-4-[tert-butyl(dimethyl)silyl]oxy-7-cyclohexylhepta-2,4-dienyl] methyl carbonate (PubChem CID 134813858) has the molecular formula C21H38O4Si and a molecular weight of 382.62 g/mol. Its IUPAC name is [(2E,4Z)-4-[tert-butyl(dimethyl)silyl]oxy-7-cyclohexylhepta-2,4-dienyl] methyl carbonate.

Molecular Properties

Compound Name[(2E,4Z)-4-[tert-butyl(dimethyl)silyl]oxy-7-cyclohexylhepta-2,4-dienyl] methyl carbonate
PubChem CID134813858
Molecular FormulaC21H38O4Si
Molecular Weight382.62 g/mol
Exact Mass382.25
IUPAC Name[(2E,4Z)-4-[tert-butyl(dimethyl)silyl]oxy-7-cyclohexylhepta-2,4-dienyl] methyl carbonate
SMILESCOC(=O)OC/C=C/C(=C/CCC1CCCCC1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H38O4Si/c1-21(2,3)26(5,6)25-19(16-11-17-24-20(22)23-4)15-10-14-18-12-8-7-9-13-18/h11,15-16,18H,7-10,12-14,17H2,1-6H3/b16-11+,19-15-
InChIKeyPFIJAJWDMPPTES-SRDSUALGSA-N
XLogP6.59
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.62
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2E,4Z)-4-[tert-butyl(dimethyl)silyl]oxy-7-cyclohexylhepta-2,4-dienyl] methyl carbonate?
The IUPAC name of [(2E,4Z)-4-[tert-butyl(dimethyl)silyl]oxy-7-cyclohexylhepta-2,4-dienyl] methyl carbonate (CID 134813858) is [(2E,4Z)-4-[tert-butyl(dimethyl)silyl]oxy-7-cyclohexylhepta-2,4-dienyl] methyl carbonate.
What is the SMILES notation for [(2E,4Z)-4-[tert-butyl(dimethyl)silyl]oxy-7-cyclohexylhepta-2,4-dienyl] methyl carbonate?
The canonical SMILES for [(2E,4Z)-4-[tert-butyl(dimethyl)silyl]oxy-7-cyclohexylhepta-2,4-dienyl] methyl carbonate is COC(=O)OC/C=C/C(=C/CCC1CCCCC1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2E,4Z)-4-[tert-butyl(dimethyl)silyl]oxy-7-cyclohexylhepta-2,4-dienyl] methyl carbonate?
The InChIKey is PFIJAJWDMPPTES-SRDSUALGSA-N. The full InChI is InChI=1S/C21H38O4Si/c1-21(2,3)26(5,6)25-19(16-11-17-24-20(22)23-4)15-10-14-18-12-8-7-9-13-18/h11,15-16,18H,7-10,12-14,17H2,1-6H3/b16-11+,19-15-.
What are the key properties of [(2E,4Z)-4-[tert-butyl(dimethyl)silyl]oxy-7-cyclohexylhepta-2,4-dienyl] methyl carbonate?
[(2E,4Z)-4-[tert-butyl(dimethyl)silyl]oxy-7-cyclohexylhepta-2,4-dienyl] methyl carbonate has a molecular weight of 382.62 g/mol, XLogP of 6.59, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4Z)-4-[tert-butyl(dimethyl)silyl]oxy-7-cyclohexylhepta-2,4-dienyl] methyl carbonate is sourced from PubChem (CID 134813858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).