(7E,9E,11E)-15-[tert-butyl(diphenyl)silyl]oxypentadeca-7,9,11-trien-2-yne-1,4-diol

C31H40O3Si — CID 134866681

IUPAC(7E,9E,11E)-15-[tert-butyl(diphenyl)silyl]oxypentadeca-7,9,11-trien-2-yne-1,4-diol
SMILESCC(C)(C)[Si](OCCC/C=C/C=C/C=C/CCC(O)C#CCO)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H40O3Si/c1-31(2,3)35(29-22-14-11-15-23-29,30-24-16-12-17-25-30)34-27-18-10-8-6-4-5-7-9-13-20-28(33)21-19-26-32/h4-9,11-12,14-17,22-25,28,32-33H,10,13,18,20,26-27H2,1-3H3/b5-4+,8-6+,9-7+
InChIKeyLUCRCJNMCMUSJI-WUJFNTSISA-N
MW488.74 g/mol
LogP5.15
Rot. Bonds12

About (7E,9E,11E)-15-[tert-butyl(diphenyl)silyl]oxypentadeca-7,9,11-trien-2-yne-1,4-diol

(7E,9E,11E)-15-[tert-butyl(diphenyl)silyl]oxypentadeca-7,9,11-trien-2-yne-1,4-diol (PubChem CID 134866681) has the molecular formula C31H40O3Si and a molecular weight of 488.74 g/mol. Its IUPAC name is (7E,9E,11E)-15-[tert-butyl(diphenyl)silyl]oxypentadeca-7,9,11-trien-2-yne-1,4-diol.

Molecular Properties

Compound Name(7E,9E,11E)-15-[tert-butyl(diphenyl)silyl]oxypentadeca-7,9,11-trien-2-yne-1,4-diol
PubChem CID134866681
Molecular FormulaC31H40O3Si
Molecular Weight488.74 g/mol
Exact Mass488.27
IUPAC Name(7E,9E,11E)-15-[tert-butyl(diphenyl)silyl]oxypentadeca-7,9,11-trien-2-yne-1,4-diol
SMILESCC(C)(C)[Si](OCCC/C=C/C=C/C=C/CCC(O)C#CCO)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H40O3Si/c1-31(2,3)35(29-22-14-11-15-23-29,30-24-16-12-17-25-30)34-27-18-10-8-6-4-5-7-9-13-20-28(33)21-19-26-32/h4-9,11-12,14-17,22-25,28,32-33H,10,13,18,20,26-27H2,1-3H3/b5-4+,8-6+,9-7+
InChIKeyLUCRCJNMCMUSJI-WUJFNTSISA-N
XLogP5.15
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.74
LogP ≤ 55.15
H-Bond Donors ≤ 52
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Silane, (1,1-dimethylethyl)diphenyl(2-propynyloxy)-
CID 610226
3-((tert-Butyldiphenylsilyl)oxy)-2,2-dimethylpropan-1-ol
CID 11313883
Diphenyl(4-hydroxybutyl)methylsilane
CID 4583561
6-((tert-Butyldiphenylsilyl)oxy)hexan-1-ol
CID 11013734
(R)-4-(tert-Butyldiphenylsilyloxy)-3-methyl-1-butanol
CID 23727941
2-[[Tert-butyl(diphenyl)silyl]oxymethyl]-2-fluoropropane-1,3-diol
CID 138971112
4-[Dimethyl(phenyl)silyl]but-3-yn-2-ol
CID 11074499
Dibutoxy(diphenyl)silane
CID 13637536
tert-Butyl(3-butynyloxy)diphenylsilane
CID 613593
(Z)-4-[tert-butyl(diphenyl)silyl]oxybut-2-en-1-ol
CID 5461382
t-Butylpent-4-ynyloxy diphenyl silane
CID 5461495
1-Butanol, 4-[[(1,1-dimethylethyl)diphenylsilyl]oxy]-
CID 10065108

Frequently Asked Questions

What is the IUPAC name of (7E,9E,11E)-15-[tert-butyl(diphenyl)silyl]oxypentadeca-7,9,11-trien-2-yne-1,4-diol?
The IUPAC name of (7E,9E,11E)-15-[tert-butyl(diphenyl)silyl]oxypentadeca-7,9,11-trien-2-yne-1,4-diol (CID 134866681) is (7E,9E,11E)-15-[tert-butyl(diphenyl)silyl]oxypentadeca-7,9,11-trien-2-yne-1,4-diol.
What is the SMILES notation for (7E,9E,11E)-15-[tert-butyl(diphenyl)silyl]oxypentadeca-7,9,11-trien-2-yne-1,4-diol?
The canonical SMILES for (7E,9E,11E)-15-[tert-butyl(diphenyl)silyl]oxypentadeca-7,9,11-trien-2-yne-1,4-diol is CC(C)(C)[Si](OCCC/C=C/C=C/C=C/CCC(O)C#CCO)(c1ccccc1)c1ccccc1.
What is the InChIKey of (7E,9E,11E)-15-[tert-butyl(diphenyl)silyl]oxypentadeca-7,9,11-trien-2-yne-1,4-diol?
The InChIKey is LUCRCJNMCMUSJI-WUJFNTSISA-N. The full InChI is InChI=1S/C31H40O3Si/c1-31(2,3)35(29-22-14-11-15-23-29,30-24-16-12-17-25-30)34-27-18-10-8-6-4-5-7-9-13-20-28(33)21-19-26-32/h4-9,11-12,14-17,22-25,28,32-33H,10,13,18,20,26-27H2,1-3H3/b5-4+,8-6+,9-7+.
What are the key properties of (7E,9E,11E)-15-[tert-butyl(diphenyl)silyl]oxypentadeca-7,9,11-trien-2-yne-1,4-diol?
(7E,9E,11E)-15-[tert-butyl(diphenyl)silyl]oxypentadeca-7,9,11-trien-2-yne-1,4-diol has a molecular weight of 488.74 g/mol, XLogP of 5.15, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7E,9E,11E)-15-[tert-butyl(diphenyl)silyl]oxypentadeca-7,9,11-trien-2-yne-1,4-diol is sourced from PubChem (CID 134866681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).