1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]-1-(4-decoxyphenyl)prop-2-yn-1-ol

C33H50O4Si — CID 155790029

IUPAC1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]-1-(4-decoxyphenyl)prop-2-yn-1-ol
SMILESC#CC(O)(c1ccc(OCCCCCCCCCC)cc1)c1ccc(OCCO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C33H50O4Si/c1-8-10-11-12-13-14-15-16-25-35-30-21-17-28(18-22-30)33(34,9-2)29-19-23-31(24-20-29)36-26-27-37-38(6,7)32(3,4)5/h2,17-24,34H,8,10-16,25-27H2,1,3-7H3
InChIKeyNHOWQVPHQFDFOM-UHFFFAOYSA-N
MW538.85 g/mol
LogP8.48
Rot. Bonds17

About 1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]-1-(4-decoxyphenyl)prop-2-yn-1-ol

1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]-1-(4-decoxyphenyl)prop-2-yn-1-ol (PubChem CID 155790029) has the molecular formula C33H50O4Si and a molecular weight of 538.85 g/mol. Its IUPAC name is 1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]-1-(4-decoxyphenyl)prop-2-yn-1-ol.

Molecular Properties

Compound Name1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]-1-(4-decoxyphenyl)prop-2-yn-1-ol
PubChem CID155790029
Molecular FormulaC33H50O4Si
Molecular Weight538.85 g/mol
Exact Mass538.35
IUPAC Name1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]-1-(4-decoxyphenyl)prop-2-yn-1-ol
SMILESC#CC(O)(c1ccc(OCCCCCCCCCC)cc1)c1ccc(OCCO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C33H50O4Si/c1-8-10-11-12-13-14-15-16-25-35-30-21-17-28(18-22-30)33(34,9-2)29-19-23-31(24-20-29)36-26-27-37-38(6,7)32(3,4)5/h2,17-24,34H,8,10-16,25-27H2,1,3-7H3
InChIKeyNHOWQVPHQFDFOM-UHFFFAOYSA-N
XLogP8.48
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.85
LogP ≤ 58.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-[2-[2-[2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-1-(4-propoxyphenyl)prop-2-yn-1-ol
CID 164811356
1-[4-[2-[tert-butyl(dimethyl)silyl]oxypropoxy]phenyl]-1-(4-propoxyphenyl)prop-2-yn-1-ol
CID 177279564
tert-butyl-dimethyl-[2-(4-propoxyphenoxy)ethoxy]silane
CID 22032995
tert-butyl-[2-[2-[2-[2-(4-ethynylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]-dimethylsilane
CID 58324093
bis[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]phenyl]-phenylmethanol
CID 21185148
tert-butyl-hexacosoxy-dimethylsilane
CID 6430213
4-[4-[6-[tert-butyl(dimethyl)silyl]oxyhexoxy]phenyl]phenol
CID 142544530
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
4-[4-[2-(4-dodecoxyphenyl)ethynyl]phenyl]-2-methylbut-3-yn-2-ol
CID 3989767
1,4-dipentoxybenzene
CID 18314717
azane;butoxy-tert-butyl-dimethylsilane
CID 87971025

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]-1-(4-decoxyphenyl)prop-2-yn-1-ol?
The IUPAC name of 1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]-1-(4-decoxyphenyl)prop-2-yn-1-ol (CID 155790029) is 1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]-1-(4-decoxyphenyl)prop-2-yn-1-ol.
What is the SMILES notation for 1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]-1-(4-decoxyphenyl)prop-2-yn-1-ol?
The canonical SMILES for 1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]-1-(4-decoxyphenyl)prop-2-yn-1-ol is C#CC(O)(c1ccc(OCCCCCCCCCC)cc1)c1ccc(OCCO[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of 1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]-1-(4-decoxyphenyl)prop-2-yn-1-ol?
The InChIKey is NHOWQVPHQFDFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50O4Si/c1-8-10-11-12-13-14-15-16-25-35-30-21-17-28(18-22-30)33(34,9-2)29-19-23-31(24-20-29)36-26-27-37-38(6,7)32(3,4)5/h2,17-24,34H,8,10-16,25-27H2,1,3-7H3.
What are the key properties of 1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]-1-(4-decoxyphenyl)prop-2-yn-1-ol?
1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]-1-(4-decoxyphenyl)prop-2-yn-1-ol has a molecular weight of 538.85 g/mol, XLogP of 8.48, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]-1-(4-decoxyphenyl)prop-2-yn-1-ol is sourced from PubChem (CID 155790029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).