[(Z)-3-[[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]hept-2-en-4,6-diynoxy]-dimethyl-prop-2-enylsilane

C25H40O3Si — CID 101461398

IUPAC[(Z)-3-[[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]hept-2-en-4,6-diynoxy]-dimethyl-prop-2-enylsilane
SMILESC#CC#C/C(=C\CO[Si](C)(C)CC=C)C[C@H]1OC(C)(C)O[C@@H]1CCCCCCC
InChIInChI=1S/C25H40O3Si/c1-8-11-13-14-15-17-23-24(28-25(4,5)27-23)21-22(16-12-9-2)18-19-26-29(6,7)20-10-3/h2,10,18,23-24H,3,8,11,13-15,17,19-21H2,1,4-7H3/b22-18+/t23-,24-/m1/s1
InChIKeyCOMAJRGBBKDLPU-AGSBVHJZSA-N
MW416.68 g/mol
LogP6.23
Rot. Bonds13

About [(Z)-3-[[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]hept-2-en-4,6-diynoxy]-dimethyl-prop-2-enylsilane

[(Z)-3-[[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]hept-2-en-4,6-diynoxy]-dimethyl-prop-2-enylsilane (PubChem CID 101461398) has the molecular formula C25H40O3Si and a molecular weight of 416.68 g/mol. Its IUPAC name is [(Z)-3-[[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]hept-2-en-4,6-diynoxy]-dimethyl-prop-2-enylsilane.

Molecular Properties

Compound Name[(Z)-3-[[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]hept-2-en-4,6-diynoxy]-dimethyl-prop-2-enylsilane
PubChem CID101461398
Molecular FormulaC25H40O3Si
Molecular Weight416.68 g/mol
Exact Mass416.27
IUPAC Name[(Z)-3-[[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]hept-2-en-4,6-diynoxy]-dimethyl-prop-2-enylsilane
SMILESC#CC#C/C(=C\CO[Si](C)(C)CC=C)C[C@H]1OC(C)(C)O[C@@H]1CCCCCCC
InChIInChI=1S/C25H40O3Si/c1-8-11-13-14-15-17-23-24(28-25(4,5)27-23)21-22(16-12-9-2)18-19-26-29(6,7)20-10-3/h2,10,18,23-24H,3,8,11,13-15,17,19-21H2,1,4-7H3/b22-18+/t23-,24-/m1/s1
InChIKeyCOMAJRGBBKDLPU-AGSBVHJZSA-N
XLogP6.23
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.68
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(4R,5R)-4-heptyl-2,2-dimethyl-5-[(2Z)-2-(2-prop-2-enoxyethylidene)hexa-3,5-diynyl]-1,3-dioxolane
CID 24766767
tert-butyl-[(Z)-1-[(4S,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-5-methylhex-2-enoxy]-dimethylsilane
CID 58304851
tert-butyl-[(3S)-7-[(4R,5S)-2,2-dimethyl-5-[(E)-oct-1-enyl]-1,3-dioxolan-4-yl]hepta-4,6-diyn-3-yl]oxy-dimethylsilane
CID 169104123
tert-butyl-[(3S)-7-[(4S,5R)-2,2-dimethyl-5-[(E)-oct-1-enyl]-1,3-dioxolan-4-yl]hepta-4,6-diyn-3-yl]oxy-dimethylsilane
CID 169104125
tert-butyl-[(3S)-7-[(4R,5R)-2,2-dimethyl-5-[(E)-oct-1-enyl]-1,3-dioxolan-4-yl]hepta-4,6-diyn-3-yl]oxy-dimethylsilane
CID 169104137
tert-butyl-[(3S)-7-[(4S,5S)-2,2-dimethyl-5-[(E)-oct-1-enyl]-1,3-dioxolan-4-yl]hepta-4,6-diyn-3-yl]oxy-dimethylsilane
CID 174054693
tert-butyl-[7-[(4R,5R)-2,2-dimethyl-5-[(E)-oct-1-enyl]-1,3-dioxolan-4-yl]hepta-4,6-diyn-3-yloxy]-dimethylsilane
CID 174054739
tert-butyl-[7-[(4R,5S)-2,2-dimethyl-5-[(E)-oct-1-enyl]-1,3-dioxolan-4-yl]hepta-4,6-diyn-3-yloxy]-dimethylsilane
CID 174054743
tert-butyl-[7-[(4S,5R)-2,2-dimethyl-5-[(E)-oct-1-enyl]-1,3-dioxolan-4-yl]hepta-4,6-diyn-3-yloxy]-dimethylsilane
CID 174054769
tert-butyl-[(3S)-7-[2,2-dimethyl-5-[(E)-oct-1-enyl]-1,3-dioxolan-4-yl]hepta-4,6-diyn-3-yl]oxy-dimethylsilane
CID 174096829
tert-butyl-[(Z)-6-[(4S,5S)-5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-enoxy]-dimethylsilane
CID 10547164
tert-butyl-[(Z)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-12-(1-ethoxyethoxy)dodec-1-en-4-yl]oxy-dimethylsilane
CID 10743565

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-[[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]hept-2-en-4,6-diynoxy]-dimethyl-prop-2-enylsilane?
The IUPAC name of [(Z)-3-[[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]hept-2-en-4,6-diynoxy]-dimethyl-prop-2-enylsilane (CID 101461398) is [(Z)-3-[[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]hept-2-en-4,6-diynoxy]-dimethyl-prop-2-enylsilane.
What is the SMILES notation for [(Z)-3-[[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]hept-2-en-4,6-diynoxy]-dimethyl-prop-2-enylsilane?
The canonical SMILES for [(Z)-3-[[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]hept-2-en-4,6-diynoxy]-dimethyl-prop-2-enylsilane is C#CC#C/C(=C\CO[Si](C)(C)CC=C)C[C@H]1OC(C)(C)O[C@@H]1CCCCCCC.
What is the InChIKey of [(Z)-3-[[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]hept-2-en-4,6-diynoxy]-dimethyl-prop-2-enylsilane?
The InChIKey is COMAJRGBBKDLPU-AGSBVHJZSA-N. The full InChI is InChI=1S/C25H40O3Si/c1-8-11-13-14-15-17-23-24(28-25(4,5)27-23)21-22(16-12-9-2)18-19-26-29(6,7)20-10-3/h2,10,18,23-24H,3,8,11,13-15,17,19-21H2,1,4-7H3/b22-18+/t23-,24-/m1/s1.
What are the key properties of [(Z)-3-[[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]hept-2-en-4,6-diynoxy]-dimethyl-prop-2-enylsilane?
[(Z)-3-[[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]hept-2-en-4,6-diynoxy]-dimethyl-prop-2-enylsilane has a molecular weight of 416.68 g/mol, XLogP of 6.23, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-[[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]hept-2-en-4,6-diynoxy]-dimethyl-prop-2-enylsilane is sourced from PubChem (CID 101461398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).