(E)-3-[3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenoxy]prop-2-enoic acid

C18H28O4Si — CID 68533653

IUPAC(E)-3-[3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenoxy]prop-2-enoic acid
SMILESCC(C)(C)[Si](C)(C)OCCCc1cccc(O/C=C/C(=O)O)c1
InChIInChI=1S/C18H28O4Si/c1-18(2,3)23(4,5)22-12-7-9-15-8-6-10-16(14-15)21-13-11-17(19)20/h6,8,10-11,13-14H,7,9,12H2,1-5H3,(H,19,20)/b13-11+
InChIKeyPZWKIHWGDVKBRE-ACCUITESSA-N
MW336.50 g/mol
LogP4.62
Rot. Bonds8

About (E)-3-[3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenoxy]prop-2-enoic acid

(E)-3-[3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenoxy]prop-2-enoic acid (PubChem CID 68533653) has the molecular formula C18H28O4Si and a molecular weight of 336.50 g/mol. Its IUPAC name is (E)-3-[3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenoxy]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenoxy]prop-2-enoic acid
PubChem CID68533653
Molecular FormulaC18H28O4Si
Molecular Weight336.50 g/mol
Exact Mass336.18
IUPAC Name(E)-3-[3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenoxy]prop-2-enoic acid
SMILESCC(C)(C)[Si](C)(C)OCCCc1cccc(O/C=C/C(=O)O)c1
InChIInChI=1S/C18H28O4Si/c1-18(2,3)23(4,5)22-12-7-9-15-8-6-10-16(14-15)21-13-11-17(19)20/h6,8,10-11,13-14H,7,9,12H2,1-5H3,(H,19,20)/b13-11+
InChIKeyPZWKIHWGDVKBRE-ACCUITESSA-N
XLogP4.62
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-[5-[tert-butyl(dimethyl)silyl]oxypentoxy]phenyl]propan-1-amine
CID 67316685
2-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]phenyl]acetic acid;2-[3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]phenyl]ethanol
CID 68632643
4-[tert-butyl(dimethyl)silyl]oxybutyl 3-phenylpropanoate
CID 11688619
3-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenoxy]-4-phenylmethoxyphenyl]propanoic acid
CID 24823856
1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-(2-phenylethyl)urea
CID 155933037
tert-butyl-dimethyl-(2-phenylethoxy)silane
CID 11128311
(E)-7-[tert-butyl(dimethyl)silyl]oxy-1-[4-[16-[tert-butyl(dimethyl)silyl]oxyhexadecyl]-2-[(E)-7-[tert-butyl(dimethyl)silyl]oxy-3-oxohept-1-enyl]phenyl]hept-1-en-3-one
CID 101100692
2-(3-bromophenyl)ethoxy-tert-butyl-dimethylsilane
CID 11515183
(E)-11-[tert-butyl(dimethyl)silyl]oxyundec-2-enoic acid
CID 87313123
N-[(Z)-5-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]benzamide
CID 154719744
4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]aniline
CID 86731586
phenyl (2S)-5-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxypentanoate
CID 10971723

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenoxy]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenoxy]prop-2-enoic acid (CID 68533653) is (E)-3-[3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenoxy]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenoxy]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenoxy]prop-2-enoic acid is CC(C)(C)[Si](C)(C)OCCCc1cccc(O/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenoxy]prop-2-enoic acid?
The InChIKey is PZWKIHWGDVKBRE-ACCUITESSA-N. The full InChI is InChI=1S/C18H28O4Si/c1-18(2,3)23(4,5)22-12-7-9-15-8-6-10-16(14-15)21-13-11-17(19)20/h6,8,10-11,13-14H,7,9,12H2,1-5H3,(H,19,20)/b13-11+.
What are the key properties of (E)-3-[3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenoxy]prop-2-enoic acid?
(E)-3-[3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenoxy]prop-2-enoic acid has a molecular weight of 336.50 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenoxy]prop-2-enoic acid is sourced from PubChem (CID 68533653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).