ditert-butyl-hydroxy-[4-[2-(oxan-2-yloxy)ethyl]phenyl]silane;2-[4-[ditert-butyl(hydroxy)silyl]phenyl]acetic acid

C37H62O6Si2 — CID 160574472

IUPACditert-butyl-hydroxy-[4-[2-(oxan-2-yloxy)ethyl]phenyl]silane;2-[4-[ditert-butyl(hydroxy)silyl]phenyl]acetic acid
SMILESCC(C)(C)[Si](O)(c1ccc(CC(=O)O)cc1)C(C)(C)C.CC(C)(C)[Si](O)(c1ccc(CCOC2CCCCO2)cc1)C(C)(C)C
InChIInChI=1S/C21H36O3Si.C16H26O3Si/c1-20(2,3)25(22,21(4,5)6)18-12-10-17(11-13-18)14-16-24-19-9-7-8-15-23-19;1-15(2,3)20(19,16(4,5)6)13-9-7-12(8-10-13)11-14(17)18/h10-13,19,22H,7-9,14-16H2,1-6H3;7-10,19H,11H2,1-6H3,(H,17,18)
InChIKeyRAYUYVJAWQERLN-UHFFFAOYSA-N
MW659.07 g/mol
LogP7.58
Rot. Bonds8

About ditert-butyl-hydroxy-[4-[2-(oxan-2-yloxy)ethyl]phenyl]silane;2-[4-[ditert-butyl(hydroxy)silyl]phenyl]acetic acid

ditert-butyl-hydroxy-[4-[2-(oxan-2-yloxy)ethyl]phenyl]silane;2-[4-[ditert-butyl(hydroxy)silyl]phenyl]acetic acid (PubChem CID 160574472) has the molecular formula C37H62O6Si2 and a molecular weight of 659.07 g/mol. Its IUPAC name is ditert-butyl-hydroxy-[4-[2-(oxan-2-yloxy)ethyl]phenyl]silane;2-[4-[ditert-butyl(hydroxy)silyl]phenyl]acetic acid.

Molecular Properties

Compound Nameditert-butyl-hydroxy-[4-[2-(oxan-2-yloxy)ethyl]phenyl]silane;2-[4-[ditert-butyl(hydroxy)silyl]phenyl]acetic acid
PubChem CID160574472
Molecular FormulaC37H62O6Si2
Molecular Weight659.07 g/mol
Exact Mass658.41
IUPAC Nameditert-butyl-hydroxy-[4-[2-(oxan-2-yloxy)ethyl]phenyl]silane;2-[4-[ditert-butyl(hydroxy)silyl]phenyl]acetic acid
SMILESCC(C)(C)[Si](O)(c1ccc(CC(=O)O)cc1)C(C)(C)C.CC(C)(C)[Si](O)(c1ccc(CCOC2CCCCO2)cc1)C(C)(C)C
InChIInChI=1S/C21H36O3Si.C16H26O3Si/c1-20(2,3)25(22,21(4,5)6)18-12-10-17(11-13-18)14-16-24-19-9-7-8-15-23-19;1-15(2,3)20(19,16(4,5)6)13-9-7-12(8-10-13)11-14(17)18/h10-13,19,22H,7-9,14-16H2,1-6H3;7-10,19H,11H2,1-6H3,(H,17,18)
InChIKeyRAYUYVJAWQERLN-UHFFFAOYSA-N
XLogP7.58
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.07
LogP ≤ 57.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-[(2S)-oxan-2-yl]oxyethyl]phenyl]methanol
CID 129389896
tert-butyl-dimethyl-[4-[3-(oxan-2-yloxy)propyl]phenoxy]silane
CID 11473578
4-[2-[(2S)-oxan-2-yl]oxyethyl]benzaldehyde
CID 86333516
2-chloro-4-[2-(oxan-2-yloxy)ethyl]phenol
CID 69449644
7-(oxan-2-yloxy)-1-phenylheptan-3-one
CID 14472634
2-[3-[4-(trifluoromethyl)phenyl]propoxy]oxane
CID 118808170
4-hydroxy-1-[4-[2-(oxan-2-yloxy)ethyl]phenyl]pyridin-2-one
CID 66873100
2-[11-[4-(4-phenylphenyl)phenyl]undecoxy]oxane
CID 86055226
[2-[2-(oxan-2-yloxy)ethyl]phenyl]boronic acid
CID 23152918
8-(oxan-2-yloxy)octyl benzoate
CID 11551737
ethyl 3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propanoate
CID 142646523
2-[4-[2-(oxan-2-yloxy)ethyl]-1,3-thiazol-5-yl]propan-2-ol
CID 141190740

Frequently Asked Questions

What is the IUPAC name of ditert-butyl-hydroxy-[4-[2-(oxan-2-yloxy)ethyl]phenyl]silane;2-[4-[ditert-butyl(hydroxy)silyl]phenyl]acetic acid?
The IUPAC name of ditert-butyl-hydroxy-[4-[2-(oxan-2-yloxy)ethyl]phenyl]silane;2-[4-[ditert-butyl(hydroxy)silyl]phenyl]acetic acid (CID 160574472) is ditert-butyl-hydroxy-[4-[2-(oxan-2-yloxy)ethyl]phenyl]silane;2-[4-[ditert-butyl(hydroxy)silyl]phenyl]acetic acid.
What is the SMILES notation for ditert-butyl-hydroxy-[4-[2-(oxan-2-yloxy)ethyl]phenyl]silane;2-[4-[ditert-butyl(hydroxy)silyl]phenyl]acetic acid?
The canonical SMILES for ditert-butyl-hydroxy-[4-[2-(oxan-2-yloxy)ethyl]phenyl]silane;2-[4-[ditert-butyl(hydroxy)silyl]phenyl]acetic acid is CC(C)(C)[Si](O)(c1ccc(CC(=O)O)cc1)C(C)(C)C.CC(C)(C)[Si](O)(c1ccc(CCOC2CCCCO2)cc1)C(C)(C)C.
What is the InChIKey of ditert-butyl-hydroxy-[4-[2-(oxan-2-yloxy)ethyl]phenyl]silane;2-[4-[ditert-butyl(hydroxy)silyl]phenyl]acetic acid?
The InChIKey is RAYUYVJAWQERLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O3Si.C16H26O3Si/c1-20(2,3)25(22,21(4,5)6)18-12-10-17(11-13-18)14-16-24-19-9-7-8-15-23-19;1-15(2,3)20(19,16(4,5)6)13-9-7-12(8-10-13)11-14(17)18/h10-13,19,22H,7-9,14-16H2,1-6H3;7-10,19H,11H2,1-6H3,(H,17,18).
What are the key properties of ditert-butyl-hydroxy-[4-[2-(oxan-2-yloxy)ethyl]phenyl]silane;2-[4-[ditert-butyl(hydroxy)silyl]phenyl]acetic acid?
ditert-butyl-hydroxy-[4-[2-(oxan-2-yloxy)ethyl]phenyl]silane;2-[4-[ditert-butyl(hydroxy)silyl]phenyl]acetic acid has a molecular weight of 659.07 g/mol, XLogP of 7.58, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl-hydroxy-[4-[2-(oxan-2-yloxy)ethyl]phenyl]silane;2-[4-[ditert-butyl(hydroxy)silyl]phenyl]acetic acid is sourced from PubChem (CID 160574472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).