2-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]phenyl]acetic acid;2-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]phenyl]ethanol

C36H62O5Si2 — CID 68632649

IUPAC2-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]phenyl]acetic acid;2-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]phenyl]ethanol
SMILESCC(C)(C)[Si](C)(C)OCCCCc1ccc(CC(=O)O)cc1.CC(C)(C)[Si](C)(C)OCCCCc1ccc(CCO)cc1
InChIInChI=1S/C18H30O3Si.C18H32O2Si/c1-18(2,3)22(4,5)21-13-7-6-8-15-9-11-16(12-10-15)14-17(19)20;1-18(2,3)21(4,5)20-15-7-6-8-16-9-11-17(12-10-16)13-14-19/h9-12H,6-8,13-14H2,1-5H3,(H,19,20);9-12,19H,6-8,13-15H2,1-5H3
InChIKeyKPGFGNSVYRRDFB-UHFFFAOYSA-N
MW631.06 g/mol
LogP9.22
Rot. Bonds16

About 2-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]phenyl]acetic acid;2-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]phenyl]ethanol

2-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]phenyl]acetic acid;2-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]phenyl]ethanol (PubChem CID 68632649) has the molecular formula C36H62O5Si2 and a molecular weight of 631.06 g/mol. Its IUPAC name is 2-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]phenyl]acetic acid;2-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]phenyl]ethanol.

Molecular Properties

Compound Name2-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]phenyl]acetic acid;2-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]phenyl]ethanol
PubChem CID68632649
Molecular FormulaC36H62O5Si2
Molecular Weight631.06 g/mol
Exact Mass630.41
IUPAC Name2-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]phenyl]acetic acid;2-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]phenyl]ethanol
SMILESCC(C)(C)[Si](C)(C)OCCCCc1ccc(CC(=O)O)cc1.CC(C)(C)[Si](C)(C)OCCCCc1ccc(CCO)cc1
InChIInChI=1S/C18H30O3Si.C18H32O2Si/c1-18(2,3)22(4,5)21-13-7-6-8-15-9-11-16(12-10-15)14-17(19)20;1-18(2,3)21(4,5)20-15-7-6-8-16-9-11-17(12-10-16)13-14-19/h9-12H,6-8,13-14H2,1-5H3,(H,19,20);9-12,19H,6-8,13-15H2,1-5H3
InChIKeyKPGFGNSVYRRDFB-UHFFFAOYSA-N
XLogP9.22
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.06
LogP ≤ 59.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]phenyl]acetic acid;2-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]phenyl]ethanol?
The IUPAC name of 2-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]phenyl]acetic acid;2-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]phenyl]ethanol (CID 68632649) is 2-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]phenyl]acetic acid;2-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]phenyl]ethanol.
What is the SMILES notation for 2-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]phenyl]acetic acid;2-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]phenyl]ethanol?
The canonical SMILES for 2-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]phenyl]acetic acid;2-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]phenyl]ethanol is CC(C)(C)[Si](C)(C)OCCCCc1ccc(CC(=O)O)cc1.CC(C)(C)[Si](C)(C)OCCCCc1ccc(CCO)cc1.
What is the InChIKey of 2-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]phenyl]acetic acid;2-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]phenyl]ethanol?
The InChIKey is KPGFGNSVYRRDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3Si.C18H32O2Si/c1-18(2,3)22(4,5)21-13-7-6-8-15-9-11-16(12-10-15)14-17(19)20;1-18(2,3)21(4,5)20-15-7-6-8-16-9-11-17(12-10-16)13-14-19/h9-12H,6-8,13-14H2,1-5H3,(H,19,20);9-12,19H,6-8,13-15H2,1-5H3.
What are the key properties of 2-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]phenyl]acetic acid;2-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]phenyl]ethanol?
2-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]phenyl]acetic acid;2-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]phenyl]ethanol has a molecular weight of 631.06 g/mol, XLogP of 9.22, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]phenyl]acetic acid;2-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]phenyl]ethanol is sourced from PubChem (CID 68632649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).