tert-butyl-dimethyl-[(1S,6S)-1-(3-methyl-2-prop-2-enylphenyl)-6-(oxan-2-yloxy)undec-2-ynoxy]silane

C32H52O3Si — CID 59906212

IUPACtert-butyl-dimethyl-[(1S,6S)-1-(3-methyl-2-prop-2-enylphenyl)-6-(oxan-2-yloxy)undec-2-ynoxy]silane
SMILESC=CCc1c(C)cccc1[C@H](C#CCC[C@H](CCCCC)OC1CCCCO1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H52O3Si/c1-9-11-12-20-27(34-31-24-15-16-25-33-31)21-13-14-23-30(35-36(7,8)32(4,5)6)29-22-17-19-26(3)28(29)18-10-2/h10,17,19,22,27,30-31H,2,9,11-13,15-16,18,20-21,24-25H2,1,3-8H3/t27-,30-,31?/m0/s1
InChIKeyQCBUDLQFCOROEZ-IVGKLQETSA-N
MW512.85 g/mol
LogP9.06
Rot. Bonds13

About tert-butyl-dimethyl-[(1S,6S)-1-(3-methyl-2-prop-2-enylphenyl)-6-(oxan-2-yloxy)undec-2-ynoxy]silane

tert-butyl-dimethyl-[(1S,6S)-1-(3-methyl-2-prop-2-enylphenyl)-6-(oxan-2-yloxy)undec-2-ynoxy]silane (PubChem CID 59906212) has the molecular formula C32H52O3Si and a molecular weight of 512.85 g/mol. Its IUPAC name is tert-butyl-dimethyl-[(1S,6S)-1-(3-methyl-2-prop-2-enylphenyl)-6-(oxan-2-yloxy)undec-2-ynoxy]silane.

Molecular Properties

Compound Nametert-butyl-dimethyl-[(1S,6S)-1-(3-methyl-2-prop-2-enylphenyl)-6-(oxan-2-yloxy)undec-2-ynoxy]silane
PubChem CID59906212
Molecular FormulaC32H52O3Si
Molecular Weight512.85 g/mol
Exact Mass512.37
IUPAC Nametert-butyl-dimethyl-[(1S,6S)-1-(3-methyl-2-prop-2-enylphenyl)-6-(oxan-2-yloxy)undec-2-ynoxy]silane
SMILESC=CCc1c(C)cccc1[C@H](C#CCC[C@H](CCCCC)OC1CCCCO1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H52O3Si/c1-9-11-12-20-27(34-31-24-15-16-25-33-31)21-13-14-23-30(35-36(7,8)32(4,5)6)29-22-17-19-26(3)28(29)18-10-2/h10,17,19,22,27,30-31H,2,9,11-13,15-16,18,20-21,24-25H2,1,3-8H3/t27-,30-,31?/m0/s1
InChIKeyQCBUDLQFCOROEZ-IVGKLQETSA-N
XLogP9.06
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.85
LogP ≤ 59.06
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl-dimethyl-[(1S,6S)-1-(3-methyl-2-prop-2-enylphenyl)-6-(oxan-2-yloxy)undec-2-ynoxy]silane?
The IUPAC name of tert-butyl-dimethyl-[(1S,6S)-1-(3-methyl-2-prop-2-enylphenyl)-6-(oxan-2-yloxy)undec-2-ynoxy]silane (CID 59906212) is tert-butyl-dimethyl-[(1S,6S)-1-(3-methyl-2-prop-2-enylphenyl)-6-(oxan-2-yloxy)undec-2-ynoxy]silane.
What is the SMILES notation for tert-butyl-dimethyl-[(1S,6S)-1-(3-methyl-2-prop-2-enylphenyl)-6-(oxan-2-yloxy)undec-2-ynoxy]silane?
The canonical SMILES for tert-butyl-dimethyl-[(1S,6S)-1-(3-methyl-2-prop-2-enylphenyl)-6-(oxan-2-yloxy)undec-2-ynoxy]silane is C=CCc1c(C)cccc1[C@H](C#CCC[C@H](CCCCC)OC1CCCCO1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-dimethyl-[(1S,6S)-1-(3-methyl-2-prop-2-enylphenyl)-6-(oxan-2-yloxy)undec-2-ynoxy]silane?
The InChIKey is QCBUDLQFCOROEZ-IVGKLQETSA-N. The full InChI is InChI=1S/C32H52O3Si/c1-9-11-12-20-27(34-31-24-15-16-25-33-31)21-13-14-23-30(35-36(7,8)32(4,5)6)29-22-17-19-26(3)28(29)18-10-2/h10,17,19,22,27,30-31H,2,9,11-13,15-16,18,20-21,24-25H2,1,3-8H3/t27-,30-,31?/m0/s1.
What are the key properties of tert-butyl-dimethyl-[(1S,6S)-1-(3-methyl-2-prop-2-enylphenyl)-6-(oxan-2-yloxy)undec-2-ynoxy]silane?
tert-butyl-dimethyl-[(1S,6S)-1-(3-methyl-2-prop-2-enylphenyl)-6-(oxan-2-yloxy)undec-2-ynoxy]silane has a molecular weight of 512.85 g/mol, XLogP of 9.06, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[(1S,6S)-1-(3-methyl-2-prop-2-enylphenyl)-6-(oxan-2-yloxy)undec-2-ynoxy]silane is sourced from PubChem (CID 59906212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).